-
1
-
-
0034801552
-
Flavon-oid B-ring chemistry and antioxidant activity: Fast reaction kinetics
-
Pannala, A.S.; Chan, S.T.; O’Brien J.P.; Rice-Evans A.C. Flavon-oid B-ring chemistry and antioxidant activity: fast reaction kinetics.Biochem. Biophys. Res. Commun., 2001, 282, 1161-1168.
-
(2001)
Biochem. Biophys. Res. Commun
, vol.282
, pp. 1161-1168
-
-
Pannala, A.S.1
Chan, S.T.2
O’Brien, J.P.3
Rice-Evans, A.C.4
-
2
-
-
30744473210
-
Total flavonoidsquantification from O/W emulsion with extract of Brazilian plants
-
Rolim, A.; Oishi, T.; Maciel, C.P.M.; Zague, V.; Pinto, C.A.S.O.; Kaneko, T.M.; Consiglieri, V.O.; Velasco, M.V.R. Total flavonoidsquantification from O/W emulsion with extract of Brazilian plants, Int. J. Pharm., 2006, 308, 107-114.
-
(2006)
Int. J. Pharm
, vol.308
, pp. 107-114
-
-
Rolim, A.1
Oishi, T.2
Maciel, C.3
Zague, V.4
Pinto, C.5
Kaneko, T.M.6
Consiglieri, V.O.7
Velasco, M.8
-
3
-
-
0038600760
-
Inhibition of LDL oxidation byflavonoids in relation to their structure and calculated en-thalpy
-
Vaya, J.; Mahemood, S.; Goldblum, A.; Aviram, M.; Volkova, N.; Shaalan, A.; Musa, R.; Tamir, S. Inhibition of LDL oxidation byflavonoids in relation to their structure and calculated en-thalpy.Phytochem., 2003, 62, 89-99.
-
(2003)
Phytochem
, vol.62
, pp. 89-99
-
-
Vaya, J.1
Mahemood, S.2
Goldblum, A.3
Aviram, M.4
Volkova, N.5
Shaalan, A.6
Musa, R.7
Tamir, S.8
-
4
-
-
30844466428
-
-
Cardoso, C.L.; Silva, D.H.S.; Castro-Gamboa, I.; Bolzani, V.S. New biflavonoid and other flavonoids from the leaves of Chimar-rhis turbinata and their antioxidant activities, J. Braz. Chem. Soc.,2005, 16, 1353-1359.
-
(2005)
New Biflavonoid and Other Flavonoids from the Leaves of Chimar-Rhis Turbinata and Their Antioxidant Activitiesj. Braz. Chem. Soc
, vol.16
, pp. 1353-1359
-
-
Cardoso, C.L.1
Silva, D.2
Castro-Gamboa, I.3
Bolzani, V.S.4
-
5
-
-
12344275742
-
Quantitative structure -antioxidant activity relationships of flavonoid compounds
-
Farkas, O.; Jakus, J.; Héberger, K. Quantitative structure -antioxidant activity relationships of flavonoid compounds. Molecules, 2004, 9, 1079-1088.
-
(2004)
Molecules
, vol.9
, pp. 1079-1088
-
-
Farkas, O.1
Jakus, J.2
Héberger, K.3
-
6
-
-
84862830189
-
Isoflavones in-hibit the clonogenicity of human colon cancer cells
-
Hyun, J.; Shin, S.Y.; So K.M.; Lee Y.H.; Lim Y. Isoflavones in-hibit the clonogenicity of human colon cancer cells. Bioorg. Med.Chem. Lett., 2012, 22, 2664-2669.
-
(2012)
Bioorg. Med.Chem. Lett
, vol.22
, pp. 2664-2669
-
-
Hyun, J.1
Shin, S.Y.2
So, K.M.3
Lee, Y.H.4
Lim, Y.5
-
7
-
-
80052921810
-
Relationship between the structures of flavonoids and their NF- B-dependent transcriptional activities
-
Shin, S.Y.; Woo, Y.; Hyun, Y.; Dongsoo, K.; Lee, Y.H.; Lim, Y. Relationship between the structures of flavonoids and their NF- B-dependent transcriptional activities. Bioorg. Med. Chem. Letters,2011, 21, 6036-6041.
-
(2011)
Bioorg. Med. Chem. Letters
, vol.21
, pp. 6036-6041
-
-
Shin, S.Y.1
Woo, Y.2
Hyun, Y.3
Dongsoo, K.4
Lee, Y.H.5
Lim, Y.6
-
8
-
-
80051595483
-
Design, synthesis and 3D-QSAR studyof cytotoxic flavonoid derivatives
-
Ou, L.; Han, S.; Ding, W.; Chen, Z.; Ye, Z.; Yang, H.; Zhang, G.; Lou, Y.; Chen, J.-Z.; Yu, Y. Design, synthesis and 3D-QSAR studyof cytotoxic flavonoid derivatives. Mol. Divers., 2011, 15, 665-675.
-
(2011)
Mol. Divers
, vol.15
, pp. 665-675
-
-
Ou, L.1
Han, S.2
Ding, W.3
Chen, Z.4
Ye, Z.5
Yang, H.6
Zhang, G.7
Lou, Y.8
Chen, J.-Z.9
Yu, Y.10
-
9
-
-
84855969619
-
Chemopreventive effects of dietary phyto-chemicals against cancer invasion and metastasis: Phenolic acids,monophenol, polyphenol, and their derivatives
-
Weng, C.J.; Yen, G.-C. Chemopreventive effects of dietary phyto-chemicals against cancer invasion and metastasis: Phenolic acids,monophenol, polyphenol, and their derivatives. Cancer Treat. Rev.,2012, 38, 76-87.
-
(2012)
Cancer Treat. Rev
, vol.38
, pp. 76-87
-
-
Weng, C.J.1
Yen, G.-C.2
-
12
-
-
77949530420
-
Molecular physicochemical parameters predicting antioxidant activity ofBrazilian natural products
-
Scotti, L.; Scotti, M.T.; Pasqualoto, K.F.M.; Bolzani, V.S. Molecular physicochemical parameters predicting antioxidant activity ofBrazilian natural products. Braz. J. Pharmacogn., 2009, 19, 908-913.
-
(2009)
Braz. J. Pharmacogn
, vol.19
, pp. 908-913
-
-
Scotti, L.1
Scotti, M.T.2
Pasqualoto, K.3
Bolzani, V.S.4
-
13
-
-
34548269576
-
Modelagem molecular aplicada ao desenvolvimento de molé-culas com atividade antioxidante visando ao uso cosmético
-
Scotti, L.; Scotti, M.T.; Cardoso, C.L.; Pauletti, P.M.; Gamboa, I.C.; Bolzani, V.S.; Velasco, M.V.R.; Menezes, C.M.S.; Ferreira, E.I. Modelagem molecular aplicada ao desenvolvimento de molé-culas com atividade antioxidante visando ao uso cosmético. Rev.Bras. Cienc. Farm., 2007, 43, 153-166.
-
(2007)
Rev.Bras. Cienc. Farm
, vol.43
, pp. 153-166
-
-
Scotti, L.1
Scotti, M.T.2
Cardoso, C.L.3
Pauletti, P.M.4
Gamboa, I.C.5
Bolzani, V.S.6
Velasco, M.7
Menezes, C.8
Ferreira, E.I.9
-
14
-
-
0037394202
-
Quantitative elucidation of the molecular mechanisms of hydroxyl radicalquenching reactivity of phenolic compounds
-
Cheng, Z.; Ren, J.; Yan, G.; Li, Y.; Chang, W.; Chen, Z. Quantitative elucidation of the molecular mechanisms of hydroxyl radicalquenching reactivity of phenolic compounds. Bioorg. Chem., 2003,31, 149-162.
-
(2003)
Bioorg. Chem
, vol.31
, pp. 149-162
-
-
Cheng, Z.1
Ren, J.2
Yan, G.3
Li, Y.4
Chang, W.5
Chen, Z.6
-
15
-
-
0032627471
-
Theoretical methods used in elucidating activity differ-ences of phenolic antioxidants
-
Zhang, Y. Theoretical methods used in elucidating activity differ-ences of phenolic antioxidants, J. Am. Oil Chem. Soc., 1999, 76,745-748.
-
(1999)
J. Am. Oil Chem. Soc
, vol.76
, pp. 745-748
-
-
Zhang, Y.1
-
16
-
-
15944387333
-
DFTstudy on the antioxidant activity of rosmarinic acid
-
Cao, H.; Cheng, W.X.; Li, C.; Pan, X.L.; Xie, X.G., Li, T.H. DFTstudy on the antioxidant activity of rosmarinic acid, J. Mol. Struct.(Theochem), 2005, 719, 177-183.
-
(2005)
J. Mol. Struct.(Theochem)
, vol.719
, pp. 177-183
-
-
Cao, H.1
Cheng, W.X.2
Li, C.3
Pan, X.L.4
Xie, X.G.5
Li, T.H.6
-
17
-
-
22144481699
-
Structure activityrelationships and quantitative structure activity relationships for theflavonoid-mediated inhibition of breast cancer resistance protein
-
Zhang, S.; Yang, X.; Coburn, R.A.; Morris, M.E. Structure activityrelationships and quantitative structure activity relationships for theflavonoid-mediated inhibition of breast cancer resistance protein. Biochem. Pharmacol., 2005, 70, 627-639.
-
(2005)
Biochem. Pharmacol
, vol.70
, pp. 627-639
-
-
Zhang, S.1
Yang, X.2
Coburn, R.A.3
Morris, M.E.4
-
18
-
-
73349137921
-
Structure-activity relationships andquantitative structure-activity relationships for breast cancer resistance protein (ABCG2)
-
Gandhi, Y.A.; Morris, M.E. Structure-activity relationships andquantitative structure-activity relationships for breast cancer resistance protein (ABCG2). AAPS J., 2009, 11, 541-552.
-
(2009)
AAPS J
, vol.11
, pp. 541-552
-
-
Gandhi, Y.A.1
Morris, M.E.2
-
19
-
-
41249100545
-
The 44-kDa Pim-1 kinase phosphorylates BCRP/ABCG2 and thereby pro-motes its multimerization and drug-resistant activity in humanprostate cancer cells
-
Xie, Y.; Linn, D. E.; Yang, X.; Guo, Z.; Shimelis, H.; Nakanishi, T.; Ross, D. D.; Chen, H.; Fazli, L.; Gleave, M. E.; Qiu, Y. The 44-kDa Pim-1 kinase phosphorylates BCRP/ABCG2 and thereby pro-motes its multimerization and drug-resistant activity in humanprostate cancer cells. J. Bio. Chem., 2008, 283, 3349-3356.
-
(2008)
J. Bio. Chem
, vol.283
, pp. 3349-3356
-
-
Xie, Y.1
Linn, D.E.2
Yang, X.3
Guo, Z.4
Shimelis, H.5
Nakanishi, T.6
Ross, D.D.7
Chen, H.8
Fazli, L.9
Gleave, M.E.10
Qiu, Y.11
-
20
-
-
79952455438
-
Structure-activity rela-tionships of flavonoids as inhibitors of breast cancer resistance pro-tein (BCRP)
-
Pick, A.; Müller, H.; Mayer, R.; Haenisch, B.; Pajeva, I.K.; Weigt, M.; Bönisch, H.; Müller, C.E.; Wiese, M. Structure-activity rela-tionships of flavonoids as inhibitors of breast cancer resistance pro-tein (BCRP). Bioorg. Med. Chem., 2011, 19, 2090-2102.
-
(2011)
Bioorg. Med. Chem
, vol.19
, pp. 2090-2102
-
-
Pick, A.1
Müller, H.2
Mayer, R.3
Haenisch, B.4
Pajeva, I.K.5
Weigt, M.6
Bönisch, H.7
Müller, C.E.8
Wiese, M.9
-
21
-
-
0036973247
-
Study on the multi-ple mechanisms underlying the reaction between hydroxyl radicaland phenolic compounds by qualitative structure and activity rela-tionship
-
Cheng, Z.; Ren, J.; Li, Y.; Chang, W.; Chen, Z. Study on the multi-ple mechanisms underlying the reaction between hydroxyl radicaland phenolic compounds by qualitative structure and activity rela-tionship. Bioorg. Med. Chem., 2002, 10, 4067-1073.
-
(2002)
Bioorg. Med. Chem
, vol.10
, pp. 4067-4073
-
-
Cheng, Z.1
Ren, J.2
Li, Y.3
Chang, W.4
Chen, Z.5
-
22
-
-
0034630391
-
In vitro and in vivo evaluationof caffeic and ferulic acids as topical photoprotective agents
-
Saija, A.; Tomaino, A.; Trombetta, D.; Pasquale, A.D.; Uccella, N.; Barbuzzi, T.; Paolino, D.; Bonina, F. In vitro and in vivo evaluationof caffeic and ferulic acids as topical photoprotective agents, Int. J.Pharm., 2000, 199, 39-47.
-
(2000)
Int. J.Pharm
, vol.199
, pp. 39-47
-
-
Saija, A.1
Tomaino, A.2
Trombetta, D.3
Pasquale, A.D.4
Uccella, N.5
Barbuzzi, T.6
Paolino, D.7
Bonina, F.8
-
23
-
-
84911792416
-
Atomic physicochemicalparameters of three dimensional structure directed quantitativestructure-activity relationships III: Modeling hydrophobic interactions
-
Ghose, A.K.; Pritchett, A.; Crippen, G.M. Atomic physicochemicalparameters of three dimensional structure directed quantitativestructure-activity relationships III: Modeling hydrophobic interactions. J. Comput. Chem., 1988, 9, 80-90.
-
(1988)
J. Comput. Chem
, vol.9
, pp. 80-90
-
-
Ghose, A.K.1
Pritchett, A.2
Crippen, G.M.3
-
24
-
-
84861668886
-
Chemoinformatics in multi-target drug discovery for anti-cancertherapy: In silico design of potent and versatile anti-brain tumoragents
-
Speck-Planche, A.; Kleandrova, V.V.; Luan F.; Cordeiro, M.N.D.S. Chemoinformatics in multi-target drug discovery for anti-cancertherapy: in silico design of potent and versatile anti-brain tumoragents. Anti-Cancer Agent. Med. Chem., 2012, 12, 678-685.
-
(2012)
Anti-Cancer Agent. Med. Chem
, vol.12
, pp. 678-685
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.4
-
25
-
-
84863983170
-
Rational drug design for anti-cancer chemotherapy: Multi-targetQSAR models for the in silico discovery of anti-colorectal canceragents
-
Speck-Planche, A.; Kleandrova, V.V.; Luan F.; M.N.D.S. Cordeiro. Rational drug design for anti-cancer chemotherapy: Multi-targetQSAR models for the in silico discovery of anti-colorectal canceragents. Bioorg. Med. Chem., 2012, 20, 4848-4855.
-
(2012)
Bioorg. Med. Chem
, vol.20
, pp. 4848-4855
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.4
-
26
-
-
84864286703
-
Chemoinformatics in anti-cancer chemotherapy: Multi-targetQSAR model for the in silico discovery of anti-breast canceragents
-
Speck-Planche, A.; Kleandrova, V.V.; Luan F.; M.N.D.S. Cordeiro. Chemoinformatics in anti-cancer chemotherapy: Multi-targetQSAR model for the in silico discovery of anti-breast canceragents. Eur. J. Pharm. Sci., 2012, 47, 273-279.
-
(2012)
Eur. J. Pharm. Sci
, vol.47
, pp. 273-279
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.4
-
27
-
-
33947189698
-
Quantitative structure-activity relationship of sesquiterpene lac-tones with cytotoxic activity
-
Scotti, M.T.; Fernandes, M.B.; Ferreira, M.J.P.; Emereciano, V.P.; Quantitative structure-activity relationship of sesquiterpene lac-tones with cytotoxic activity. Bioorg. Med. Chem., 2007, 15, 2927-2934.
-
(2007)
Bioorg. Med. Chem
, vol.15
, pp. 2927-2934
-
-
Scotti, M.T.1
Fernandes, M.B.2
Ferreira, M.3
Emereciano, V.P.4
-
28
-
-
84861161557
-
Na-ïve Bayes QSDR classification based on spiral-graph Shannon en-tropies for protein biomarkers in human colon cancer
-
Aguiar-Pulido V.; Munteanu, C.R.; Seoane, J.A.; Fernández-Blanco E.; Pérez-Montoto L.G.; González-Díaz H.; Dorado, J.; Na-ïve Bayes QSDR classification based on spiral-graph Shannon en-tropies for protein biomarkers in human colon cancer. Mol. Bio-Syst., 2012, 8, 1716-1722.
-
(2012)
Mol. Bio-Syst
, vol.8
, pp. 1716-1722
-
-
Aguiar-Pulido, V.1
Munteanu, C.R.2
Seoane, J.A.3
Fernández-Blanco, E.4
Pérez-Montoto, L.G.5
González-Díaz, H.6
Dorado, J.7
-
29
-
-
77953299848
-
Artificial intelligence techniques for colorectal cancer drug metabolism: Ontolo-gies and complex networks
-
Martínez-Romero, M.; Vázquez-Naya, J.M.; Rabuñal, J.R.; Pita-Fernández, S.; Macenlle, R.; Castro-Alvariño, J.; López-Roses, L.; Ulla, J.L.; Martínez-Calvo, A.V.; Vázquez, S.; Pereira, J.; Porto-Pazos, A.B; Dorado, J.; Pazos, A.; Munteanu, C.R. Artificial intelligence techniques for colorectal cancer drug metabolism: ontolo-gies and complex networks. Curr. Drug Metab., 2010, 11, 347-368.
-
(2010)
Curr. Drug Metab
, vol.11
, pp. 347-368
-
-
Martínez-Romero, M.1
Vázquez-Naya, J.M.2
Rabuñal, J.R.3
Pita-Fernández, S.4
Macenlle, R.5
Castro-Alvariño, J.6
López-Roses, L.7
Ulla, J.L.8
Martínez-Calvo, A.V.9
Vázquez, S.10
Pereira, J.11
Porto-Pazos, A.B.12
Dorado, J.13
Pazos, A.14
Munteanu, C.R.15
-
30
-
-
60749111710
-
Multi-target QPDR classification model for human breast and co-lon cancer-related proteins using star graph topological indices
-
Munteanu C.R.; Magalhães A.L.; Uriarte E.; González-Díaz H.; Multi-target QPDR classification model for human breast and co-lon cancer-related proteins using star graph topological indices. J.Theor. Biol., 2009, 257, 303-311.
-
(2009)
J.Theor. Biol
, vol.257
, pp. 303-311
-
-
Munteanu, C.R.1
Magalhães, A.L.2
Uriarte, E.3
González-Díaz, H.4
-
31
-
-
84869432205
-
Random Forest classification basedon star graph topological in-dices for antioxidant proteins
-
Fernández-Blanco E.; Aguiar-Pulido V.; Munteanu, C.R.; Dorado, J.; Random Forest classification basedon star graph topological in-dices for antioxidant proteins. J. Theor. Biol., 2013, 317, 331-337.
-
(2013)
J. Theor. Biol
, vol.317
, pp. 331-337
-
-
Fernández-Blanco, E.1
Aguiar-Pulido, V.2
Munteanu, C.R.3
Dorado, J.4
-
32
-
-
0034846868
-
Antioxidant and antiradical activities offlavonoids
-
Burda, S.; Oleszek, W. Antioxidant and antiradical activities offlavonoids. J. Agric. Food Chem., 2001, 49, 2774-2779.
-
(2001)
J. Agric. Food Chem
, vol.49
, pp. 2774-2779
-
-
Burda, S.1
Oleszek, W.2
-
33
-
-
75149145989
-
Synthesis and biological evaluation of simple methoxy-lated chalcones as anticancer, anti-inflammatory and antioxidantagents
-
Bandgar, B.P.; Gawande, S.S.; Bodade, R.G.; Totre, J.V.; Khobra-gade, C.N. Synthesis and biological evaluation of simple methoxy-lated chalcones as anticancer, anti-inflammatory and antioxidantagents. Bioorg. Med. Chem., 2010, 18, 1364-1370.
-
(2010)
Bioorg. Med. Chem
, vol.18
, pp. 1364-1370
-
-
Bandgar, B.P.1
Gawande, S.S.2
Bodade, R.G.3
Totre, J.V.4
Khobra-Gade, C.N.5
-
34
-
-
84855778053
-
Bis-chalcone analogues as potent NO produc-tion inhibitors and as cytotoxic agents
-
Reddy, M.V.B.; Shen, Y.C.; Ohkoshi, E.; Bastow, K.F.; Qian, K.; Lee, K.-H.; Wu, T.S. Bis-chalcone analogues as potent NO produc-tion inhibitors and as cytotoxic agents. Eur. J. Med. Chem., 2012,47, 97-103.
-
(2012)
Eur. J. Med. Chem
, vol.47
, pp. 97-103
-
-
Reddy, M.1
Shen, Y.C.2
Ohkoshi, E.3
Bastow, K.F.4
Qian, K.5
Lee, K.-H.6
Wu, T.S.7
-
35
-
-
80052957000
-
Docking and 3D-QSAR (Quantitative structure activity relation-ship) studies of flavones, the potent inhibitors of p-glycoproteintargeting the nucleotide binding domain
-
Kothandan, G.; Gadhe, C.G.; Madvhan, T.; Choi, C.H.; Cho, S.J. Docking and 3D-QSAR (quantitative structure activity relation-ship) studies of flavones, the potent inhibitors of p-glycoproteintargeting the nucleotide binding domain. Eur. J. Med. Chem., 2011,46, 4078-4088.
-
(2011)
Eur. J. Med. Chem
, vol.46
, pp. 4078-4088
-
-
Kothandan, G.1
Gadhe, C.G.2
Madvhan, T.3
Choi, C.H.4
Cho, S.J.5
-
36
-
-
58149263267
-
A 3D linear solvation energy model toquantify the affinity of flavonoid derivatives towards P-glycoprotein
-
Boccard, J.; Bajot, F.; Di Pietro, A.; Rudaz, S.; Boumendjel, A.; Nicolle, E.; Carrupt, P.A. A 3D linear solvation energy model toquantify the affinity of flavonoid derivatives towards P-glycoprotein. Eur. J. Pharm. Sci., 2009, 36, 254-264.
-
(2009)
Eur. J. Pharm. Sci
, vol.36
, pp. 254-264
-
-
Boccard, J.1
Bajot, F.2
Di Pietro, A.3
Rudaz, S.4
Boumendjel, A.5
Nicolle, E.6
Carrupt, P.A.7
-
37
-
-
34547689097
-
Comparative molecular fieldanalysis of flavonoid inhibitors of the PIM-1 kinase, Bioorg
-
Holder, S.; Lilly, M.; Brown, M. Comparative molecular fieldanalysis of flavonoid inhibitors of the PIM-1 kinase, Bioorg. Med.Chem., 2007, 15, 6463-6473.
-
(2007)
Med.Chem
, vol.15
, pp. 6463-6473
-
-
Holder, S.1
Lilly, M.2
Brown, M.3
-
38
-
-
0038724207
-
The importance of beingearnest: Validation is the absolute essential for successful applica-tion and interpretation of QSPR models. QSAR Comb
-
Tropsha, A.; Gramatica, P.; Gombar, V.K. The importance of beingearnest: validation is the absolute essential for successful applica-tion and interpretation of QSPR models. QSAR Comb. Sci., 2003,22, 69-77.
-
(2003)
Sci
, vol.22
, pp. 69-77
-
-
Tropsha, A.1
Gramatica, P.2
Gombar, V.K.3
-
39
-
-
0003653901
-
-
3rd ed.; Wiley-VCH: Wein-heim
-
Höltje, H.D.; Sippl, W.; Rognan, D.; Folkers, G. Molecular Model-ing. Basic Principles and Applications, 3rd ed.; Wiley-VCH: Wein-heim, 2008.
-
(2008)
Molecular Model-Ing. Basic Principles and Applications
-
-
Höltje, H.D.1
Sippl, W.2
Rognan, D.3
Folkers, G.4
-
40
-
-
0036708526
-
A 3D QSAR Pharmacophore Model and Quantum Chemical Struc-ture-Activity Analysis of Chloroquine(CQ)-Resistance Reversal
-
Bhattacharjee, A.K.; Kyle, D.E.; Vennrstrom, J.L.; Milhous, W.K.A 3D QSAR Pharmacophore Model and Quantum Chemical Struc-ture-Activity Analysis of Chloroquine(CQ)-Resistance Reversal. J.Chem. Inf. Comput. Sci., 2002, 42, 1212-1220.
-
(2002)
J.Chem. Inf. Comput. Sci
, vol.42
, pp. 1212-1220
-
-
Bhattacharjee, A.K.1
Kyle, D.E.2
Vennrstrom, J.L.3
Milhous, W.K.4
-
41
-
-
55549128889
-
Genistein derivatives de-crease liposome membrane integrity— Calcein release and molecu-lar modeling study
-
roda, K.; Michalak, K.; Maniewska J.; Gynkiewicz, G.; Szeja, W.; Szeja, W.; Zawisza, J.; Hendrich, A.B. Genistein derivatives de-crease liposome membrane integrity— Calcein release and molecu-lar modeling study. Biophys. Chem., 2008, 138, 78-82.
-
(2008)
Biophys. Chem
, vol.138
, pp. 78-82
-
-
Roda, K.1
Michalak, K.2
Maniewska, J.3
Gynkiewicz, G.4
Szeja, W.5
Szeja, W.6
Zawisza, J.7
Hendrich, A.B.8
-
42
-
-
33748084697
-
Structure-radical scavengingactivity relationships of flavonoids
-
Seyoum, A.; Asres, K.; El-Fiky, F.K. Structure-radical scavengingactivity relationships of flavonoids. Phytochemistry, 2006, 67,2058-2070.
-
(2006)
Phytochemistry
, vol.67
, pp. 2058-2070
-
-
Seyoum, A.1
Asres, K.2
El-Fiky, F.K.3
-
43
-
-
77949530420
-
Molecularphysicochemical parameters predicting antioxidant activity of Bra-zilian Natural Products
-
Scotti, L.; Scotti, M.T.; Bolzani, V.S.; Ferreira, E.I. Molecularphysicochemical parameters predicting antioxidant activity of Bra-zilian Natural Products. Rev. Bras. Farmacogn., 2010, 19, 908-913.
-
(2010)
Rev. Bras. Farmacogn
, vol.19
, pp. 908-913
-
-
Scotti, L.1
Scotti, M.T.2
Bolzani, V.S.3
Ferreira, E.I.4
-
44
-
-
70349257449
-
Prediction of antiproliferative activity of some flavone derivatives:QSAR study
-
Singh, R.; Jain, A.; Ravichandran, V.; Mourya, V.; Agrawal, R.K. Prediction of antiproliferative activity of some flavone derivatives:QSAR study. Med. Chem. Res., 2009, 18, 523-537.
-
(2009)
Med. Chem. Res
, vol.18
, pp. 523-537
-
-
Singh, R.1
Jain, A.2
Ravichandran, V.3
Mourya, V.4
Agrawal, R.K.5
-
45
-
-
25844486965
-
Synthesis, and cyto-toxic and antiplatelet activities of oxime- and methyloxime-containing flavone, isoflavone, and xanthone derivatives
-
Wang, T.; Chen, I.L.; Lu, P.J.; Wong, C.H.; Liao, C.H.; Tsiao, K.C.; Chang, K.M.; Chen, Y.L.; Tzeng, C.C. Synthesis, and cyto-toxic and antiplatelet activities of oxime- and methyloxime-containing flavone, isoflavone, and xanthone derivatives. Bioorg.Med. Chem., 2005, 13, 6045-6053.
-
(2005)
Bioorg.Med. Chem
, vol.13
, pp. 6045-6053
-
-
Wang, T.1
Chen, I.L.2
Lu, P.J.3
Wong, C.H.4
Liao, C.H.5
Tsiao, K.C.6
Chang, K.M.7
Chen, Y.L.8
Tzeng, C.C.9
-
46
-
-
53549091597
-
Study of p56lck protein tyrosinekinase inhibitory activity of flavonoid derivatives using MLR andGA-PLS
-
Fassihi, A.; Sabet, R. QSAR Study of p56lck protein tyrosinekinase inhibitory activity of flavonoid derivatives using MLR andGA-PLS. Int. J. Mol. Sci., 2008, 9, 1876-1892.
-
(2008)
Int. J. Mol. Sci
, vol.9
, pp. 1876-1892
-
-
Fassihi, A.1
Sabet, R.2
-
47
-
-
0021871375
-
-
A computational procedure for determining ener-getically favorable binding sites on biologically important macro-molecules
-
Goodford, P.J. A computational procedure for determining ener-getically favorable binding sites on biologically important macro-molecules. J. Med. Chem., 1985, 28, 849-857.
-
(1985)
J. Med. Chem
, vol.28
, pp. 849-857
-
-
Goodford, P.J.1
-
48
-
-
0023751431
-
Comparative MolecularField Analysis (CoMFA). 1. Effect of Shape on Binding of Steroidsto Carrier Proteins
-
Cramer, R.D.; Patterson, D.E.; Bunce, J.D. Comparative MolecularField Analysis (CoMFA). 1. Effect of Shape on Binding of Steroidsto Carrier Proteins. J. Am. Chem. Soc., 1988, 110, 5959-5967.
-
(1988)
J. Am. Chem. Soc
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
49
-
-
67650220889
-
Breast cancer resistance protein(BCRP/ABCG2): New inhibitors and QSAR studies by a 3D linearsolvation energy approach
-
Nicolle, E.; Boccard, J.; Guilet, D.; Dijoux-Franca, M.G.; Zelefac, F.; Macalou, S.; Grosselin, J.; Schmidt, J.; Carrupt, P.-A.; Pietro, A.D.; Boumendjel, A. Breast cancer resistance protein(BCRP/ABCG2): New inhibitors and QSAR studies by a 3D linearsolvation energy approach. Eur. J. Pharm. Sci., 2009, 38, 39-46.
-
(2009)
Eur. J. Pharm. Sci
, vol.38
, pp. 39-46
-
-
Nicolle, E.1
Boccard, J.2
Guilet, D.3
Dijoux-Franca, M.G.4
Zelefac, F.5
Macalou, S.6
Grosselin, J.7
Schmidt, J.8
Carrupt, P.-A.9
Pietro, A.D.10
Boumendjel, A.11
-
50
-
-
0034625096
-
Molecular fieldsin quantitative structure permeation relationships: The VolSurf ap-proach
-
Cruciani, G.; Crivori, P.; Carrupt, P.A.; Testa, B. Molecular fieldsin quantitative structure permeation relationships: the VolSurf ap-proach. J. Mol. Struct.-Theochem, 2000, 503, 17-30.
-
(2000)
J. Mol. Struct.-Theochem
, vol.503
, pp. 17-30
-
-
Cruciani, G.1
Crivori, P.2
Carrupt, P.A.3
Testa, B.4
-
51
-
-
79954549792
-
Self-organizing maps and VolSurf approach to predict aldose reductaseinhibition by flavonoid compounds
-
Scotti, L.; Fernandes, M.B.; Maramatsu, E.; Pasqualoto, K.F.M.; Emerenciano, V.P.; Tavares, L.C.; Silva, M.S.; Scotti, M.T. Self-organizing maps and VolSurf approach to predict aldose reductaseinhibition by flavonoid compounds. Rev. Bras. Farmacogn., 2011,21, 170-180.
-
(2011)
Rev. Bras. Farmacogn
, vol.21
, pp. 170-180
-
-
Scotti, L.1
Fernandes, M.B.2
Maramatsu, E.3
Pasqualoto, K.4
Emerenciano, V.P.5
Tavares, L.C.6
Silva, M.S.7
Scotti, M.T.8
-
52
-
-
18244376403
-
Modulation by flavonoids of cellmultidrug resistance mediated by P-glycoprotein and related ABCtransporters
-
Pietro, A.D.; Conseil, G.; Perez-Victoria, J.M.; Dayan, G.; Baubichon-Cortay, H.; Trompier, D.; Stein-Fels, E.; Jault, J.M.; DeWet, H.; Maitrejean, M.; Comte, G.; Boumendjel, A.; Mariotte, A.M.; Dumontet, C.; McIntosh, D.B.; Goffeau, A.; Castanys, S.; Gamarro, F.; Barron, D. Modulation by flavonoids of cellmultidrug resistance mediated by P-glycoprotein and related ABCtransporters. Cell. Mol. Life Sci., 2002, 59, 307-322.
-
(2002)
Cell. Mol. Life Sci
, vol.59
, pp. 307-322
-
-
Pietro, A.D.1
Conseil, G.2
Perez-Victoria, J.M.3
Dayan, G.4
Baubichon-Cortay, H.5
Trompier, D.6
Stein-Fels, E.7
Jault, J.M.8
Dewet, H.9
Maitrejean, M.10
Comte, G.11
Boumendjel, A.12
Mariotte, A.M.13
Dumontet, C.14
McIntosh, D.B.15
Goffeau, A.16
Castanys, S.17
Gamarro, F.18
Barron, D.19
-
53
-
-
77955560073
-
QSAR study of carboxylic acidderivatives as HIV-1 integrase inhibitors
-
Cheng, Z.J.; Zhang, Y.T.; Fu, W.Z. QSAR study of carboxylic acidderivatives as HIV-1 integrase inhibitors, Eur. J. Med. Chem.,2010, 45, 3970-3980.
-
(2010)
Eur. J. Med. Chem
, vol.45
, pp. 3970-3980
-
-
Cheng, Z.J.1
Zhang, Y.T.2
Fu, W.Z.3
-
54
-
-
77958452919
-
In silico prediction ofestrogen receptor subtype binding affinity and selectivity using sta-tistical methods and molecular docking with 2-arylnaphthalenesand 2-arylquinolines
-
Wang, Z.Z.; Li, Y.; Ai, C.Z.; Wang, Y.H. In silico prediction ofestrogen receptor subtype binding affinity and selectivity using sta-tistical methods and molecular docking with 2-arylnaphthalenesand 2-arylquinolines. Int. J. Mol. Sci., 2010, 11, 3434-3458.
-
(2010)
Int. J. Mol. Sci
, vol.11
, pp. 3434-3458
-
-
Wang, Z.Z.1
Li, Y.2
Ai, C.Z.3
Wang, Y.H.4
-
55
-
-
22144463182
-
An in silico approach forscreening flavonoids as P-glycoprotein inhibitors based on a Baye-sian-regularized neural network
-
Wang, Y.H.; Li, Y., Yang, S.L.; Yang, L. An in silico approach forscreening flavonoids as P-glycoprotein inhibitors based on a Baye-sian-regularized neural network. J. Comput. Aided Mol. Des., 2005,19, 137-147.
-
(2005)
J. Comput. Aided Mol. Des
, vol.19
, pp. 137-147
-
-
Wang, Y.H.1
Li, Y.2
Yang, S.L.3
Yang, L.4
-
56
-
-
33748868145
-
A partial least squares regression study with antioxi-dant flavonoid compounds
-
Weber, K.C.; Honório, K.M.; Bruni, A.T.; Andricopulo, A.D.; Silva, A.B.F. A partial least squares regression study with antioxi-dant flavonoid compounds. Struct. Chem., 2006, 17, 307-313.
-
(2006)
Struct. Chem
, vol.17
, pp. 307-313
-
-
Weber, K.C.1
Honório, K.M.2
Bruni, A.T.3
Andricopulo, A.D.4
Silva, A.5
-
57
-
-
12844273401
-
Expression of the p56lck by colon tumors: A marker oftheir invasive capacity? B
-
Rouer, E.; Expression of the p56lck by colon tumors: a marker oftheir invasive capacity? B. Cancer, 2004, 91, 928-940.
-
(2004)
Cancer
, vol.91
, pp. 928-940
-
-
Rouer, E.1
-
58
-
-
0031881498
-
Quantitative structure-activity relationship of flavonoid inhibitorsof p56lck protein tyrosine kinase: A classical/quantum chemical ap-proach
-
Niikolovska-Coleska, Z.; Suturkova, L.; Krbavic, A.; Solmayer, T. Quantitative structure-activity relationship of flavonoid inhibitorsof p56lck protein tyrosine kinase: a classical/quantum chemical ap-proach. Quant. Struct.-Act. Relat., 1998, 17, 7-13.
-
(1998)
Quant. Struct.-Act. Relat
, vol.17
, pp. 7-13
-
-
Niikolovska-Coleska, Z.1
Suturkova, L.2
Krbavic, A.3
Solmayer, T.4
-
59
-
-
66249116650
-
Modified particle swarm optimization algorithm for adaptivelyconfiguring globally optimal classification and regression trees
-
Zhou, Y.P.; Tang, L.J., Jiao, J., Song, D.D.; Jiang, J.H.; Yu, R.Q. Modified particle swarm optimization algorithm for adaptivelyconfiguring globally optimal classification and regression trees, J.Chem. Inf. Model. 2009, 49, 1144-1153.
-
(2009)
J.Chem. Inf. Model
, vol.49
, pp. 1144-1153
-
-
Zhou, Y.P.1
Tang, L.J.2
Jiao, J.3
Song, D.D.4
Jiang, J.H.5
Yu, R.Q.6
-
61
-
-
75949099287
-
Cancer-relevant biochemical targets ofcytotoxic Lonchocarpus flavonoids: A molecular docking analysis
-
Cassidy, C.E.; Setzer, W.N. Cancer-relevant biochemical targets ofcytotoxic Lonchocarpus flavonoids: A molecular docking analysis.J. Mol. Model., 2010, 16, 311-326.
-
(2010)
J. Mol. Model
, vol.16
, pp. 311-326
-
-
Cassidy, C.E.1
Setzer, W.N.2
-
62
-
-
33645116164
-
Cytochrome P450pharmacogenetics and câncer
-
Rodriguez-Antona, C.; Ingelman-Sundberg, M. Cytochrome P450pharmacogenetics and câncer. Oncogene, 2006, 25, 1679-1691.
-
(2006)
Oncogene
, vol.25
, pp. 1679-1691
-
-
Rodriguez-Antona, C.1
Ingelman-Sundberg, M.2
-
63
-
-
51449117208
-
Screening of herbal constituents for aro-matase inhibitory activity
-
Paoletta, S.; Steventon, G.B.; Wildeboer, D.; Ehrman, T.M.; Hy-lands P.J.; Barlow, D.J. Screening of herbal constituents for aro-matase inhibitory activity. Bioorg. Med. Chem., 2008, 16, 8466-8470
-
(2008)
Bioorg. Med. Chem
, vol.16
, pp. 8466-8470
-
-
Paoletta, S.1
Steventon, G.B.2
Wildeboer, D.3
Ehrman, T.M.4
Hy-Lands, P.J.5
Barlow, D.J.6
-
64
-
-
34247214505
-
Phytochemical data-bases of Chinese herbal constituents and bioactive plant com-pounds with known target specificities
-
Ehrman T.M.; Barlow, D.J.; Hylands, P.J.; Phytochemical data-bases of Chinese herbal constituents and bioactive plant com-pounds with known target specificities. J. Chem. Inf. Model.,2007, 47, 254-263.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 254-263
-
-
Ehrman, T.M.1
Barlow, D.J.2
Hylands, P.J.3
-
65
-
-
47249087820
-
From nonsteroidalaromatase inhibitors to multifunctional drug candidates: Classic andinnovative strategies for the treatment of breast cancer
-
Gobbi, S.; Cavalli, A.; Bisi, A.; Recanatini, M.; From nonsteroidalaromatase inhibitors to multifunctional drug candidates: classic andinnovative strategies for the treatment of breast cancer. Curr. Top.Med. Chem., 2008, 8, 869-887.
-
(2008)
Curr. Top.Med. Chem
, vol.8
, pp. 869-887
-
-
Gobbi, S.1
Cavalli, A.2
Bisi, A.3
Recanatini, M.4
-
66
-
-
34047171998
-
Aromatase Inhibitors for Treatment ofBreast Cancer
-
Benson, J.R.; Ravisekar, O. Aromatase Inhibitors for Treatment ofBreast Cancer.Curr. Cancer Treat.Rev., 2007, 3, 67-79.
-
(2007)
Curr. Cancer Treat.Rev
, vol.3
, pp. 67-79
-
-
Benson, J.R.1
Ravisekar, O.2
-
67
-
-
18844443185
-
Aromataseinhibitors in the treatment of breast cancer
-
Brueggemeier, R.W.; Hackett, J.C.; Diaz-Cruz, E.S. Aromataseinhibitors in the treatment of breast cancer. Endocr. Rev., 2005, 26,331-345.
-
(2005)
Endocr. Rev
, vol.26
, pp. 331-345
-
-
Brueggemeier, R.W.1
Hackett, J.C.2
Diaz-Cruz, E.S.3
-
68
-
-
0000805679
-
The molecular connectivity chi indexes andkappa shape indexes in structure-property modeling
-
Hall, L.H.; Kier, L.B. The molecular connectivity chi indexes andkappa shape indexes in structure-property modeling. Rev. Comput.Chem., 1991, 2, 367-422.
-
(1991)
Rev. Comput.Chem
, vol.2
, pp. 367-422
-
-
Hall, L.H.1
Kier, L.B.2
-
69
-
-
0034351504
-
A widely applicable set of descriptors
-
Labute, P.A.J. A widely applicable set of descriptors. Mol. Graph-ics Modell., 2000, 18, 464-477.
-
(2000)
Mol. Graph-Ics Modell
, vol.18
, pp. 464-477
-
-
Labute, P.1
-
70
-
-
33644836657
-
Three-dimensional model of the human aromatase enzyme anddensity functional parameterization of the iron-containing pro-toporphyrin IX for a molecular dynamics study of heme-cysteinatocytochromes
-
Favia, A. D.; Cavalli, A.; Masetti, M.; Carotti, A.; Recanatini, M. Three-dimensional model of the human aromatase enzyme anddensity functional parameterization of the iron-containing pro-toporphyrin IX for a molecular dynamics study of heme-cysteinatocytochromes. Proteins Struct.Funct. Bioinform., 2006, 62, 1074-1087.
-
(2006)
Proteins Struct.Funct. Bioinform
, vol.62
, pp. 1074-1087
-
-
Favia, A.D.1
Cavalli, A.2
Masetti, M.3
Carotti, A.4
Recanatini, M.5
-
71
-
-
0030599010
-
A fast flexibledocking method using an incremental construction algorithm
-
Rarey, M.; Kramer, B.; Lengauer, T.; Klebe, G. A fast flexibledocking method using an incremental construction algorithm. J.Mol. Biol., 1996, 261, 470-489.
-
(1996)
J.Mol. Biol
, vol.261
, pp. 470-489
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
Klebe, G.4
-
72
-
-
77955984907
-
Selective inhibition of methoxyflavonoids on human CYP1B1 activity
-
Takemura, H.; Itoh, T.; Yamamoto, K.; Sakakibara, H.; Shimoi, K. Selective inhibition of methoxyflavonoids on human CYP1B1 activity. Bioorg. Med. Chem., 2010, 18, 6310-6315.
-
(2010)
Bioorg. Med. Chem
, vol.18
, pp. 6310-6315
-
-
Takemura, H.1
Itoh, T.2
Yamamoto, K.3
Sakakibara, H.4
Shimoi, K.5
-
73
-
-
34347235844
-
Adaptations for the oxidation of poly-cyclic aromatic hydrocarbons exhibited by the structure of humanP450 1A2
-
Sansen, S.; Yano, J.K.; Reynald, R.L.; Schoch, G.A.; Griffin, K.J.; Stout, C.D.; Johnson, E.F. Adaptations for the oxidation of poly-cyclic aromatic hydrocarbons exhibited by the structure of humanP450 1A2. J. Biol. Chem., 2007, 282, 14348-14355.
-
(2007)
J. Biol. Chem
, vol.282
, pp. 14348-14355
-
-
Sansen, S.1
Yano, J.K.2
Reynald, R.L.3
Schoch, G.A.4
Griffin, K.J.5
Stout, C.D.6
Johnson, E.F.7
-
74
-
-
77956929927
-
Isoform-selective inhibition of chrysin towards human cytochrome P4501A2. Kinetics analysis, molecular docking, and molecular dynam-ics simulations
-
He, L.; He, F.; Bi, H.; Li, J.; Zeng, S.; Luo, H.; Huang, M. Isoform-selective inhibition of chrysin towards human cytochrome P4501A2. Kinetics analysis, molecular docking, and molecular dynam-ics simulations. Bioorg. Med. Chem. Lett., 2010, 20, 6008-6012.
-
(2010)
Bioorg. Med. Chem. Lett
, vol.20
, pp. 6008-6012
-
-
He, L.1
He, F.2
Bi, H.3
Li, J.4
Zeng, S.5
Luo, H.6
Huang, M.7
-
75
-
-
0041781898
-
Detailed analy-sis of grid-based molecular docking: A case study of CDOCKER—A CHARMm-based MD docking algorithm
-
Wu, G.; Robertson, D.H.; Brooks, C.L.; Vieth, M. Detailed analy-sis of grid-based molecular docking: A case study of CDOCKER—A CHARMm-based MD docking algorithm. J. Comput. Chem.,2003, 24, 1549-1562.
-
(2003)
J. Comput. Chem
, vol.24
, pp. 1549-1562
-
-
Wu, G.1
Robertson, D.H.2
Brooks, C.L.3
Vieth, M.4
-
76
-
-
78650456545
-
Structure-function relationships of inhibition of human cyto-chromes P450 1A1, 1A2, 1B1, 2C9, and 3A4 by 33 flavonoid de-rivatives
-
Shimada, T.; Tanaka, K.; Takenaka, S.; Murayama, N.; Martin, M.V.; Foroozesh, M.K.; Yamazaki, H.; Guengerich, F.P.; Komori, M. Structure-function relationships of inhibition of human cyto-chromes P450 1A1, 1A2, 1B1, 2C9, and 3A4 by 33 flavonoid de-rivatives. Chem. Res. Toxicol., 2010, 23, 1921-1935.
-
(2010)
Chem. Res. Toxicol
, vol.23
, pp. 1921-1935
-
-
Shimada, T.1
Tanaka, K.2
Takenaka, S.3
Murayama, N.4
Martin, M.V.5
Foroozesh, M.K.6
Yamazaki, H.7
Guengerich, F.P.8
Komori, M.9
-
77
-
-
4143143372
-
The structure of human cytochromeP450 2C9 complexed with flurbiprofen at 2.0-A resolution
-
Wester, M.R.; Yano, J.K.; Schoch, G.A.; Yang, C.; Griffin, K.J.; Stout, C.D.; Johnson, E.F. The structure of human cytochromeP450 2C9 complexed with flurbiprofen at 2.0-A resolution. J. Biol.Chem., 2004, 279, 35630-35637.
-
(2004)
J. Biol.Chem
, vol.279
, pp. 35630-35637
-
-
Wester, M.R.1
Yano, J.K.2
Schoch, G.A.3
Yang, C.4
Griffin, K.J.5
Stout, C.D.6
Johnson, E.F.7
-
78
-
-
4644301430
-
The structure of human microsomal cytochromeP450 3A4 determined by X-ray crystallography to 2.05-Å resolution
-
Yano, J.K.; Wester, M.R.; Schoch, G.A.; Griffin, K.J.; Stout, C.D.; Johnson, E.F.; The structure of human microsomal cytochromeP450 3A4 determined by X-ray crystallography to 2.05-Å resolution. J. Biol. Chem., 2004, 279, 38091-38094.
-
(2004)
J. Biol. Chem
, vol.279
, pp. 38091-38094
-
-
Yano, J.K.1
Wester, M.R.2
Schoch, G.A.3
Griffin, K.J.4
Stout, C.D.5
Johnson, E.F.6
-
79
-
-
79955467145
-
Comparative CYP1A1 and CYP1B1 substrate and in-hibitor profile of dietary flavonoids
-
Androutsopoulos, V.P.; Papakyriakou, A.; Vourloumis, D.; Span-didos, D.A. Comparative CYP1A1 and CYP1B1 substrate and in-hibitor profile of dietary flavonoids. Bioorg. Med. Chem., 2011, 19,2842-2849.
-
(2011)
Bioorg. Med. Chem
, vol.19
, pp. 2842-2849
-
-
Routsopoulos, V.P.1
Papakyriakou, A.2
Vourloumis, D.3
Span-Didos, D.A.4
-
80
-
-
0043123167
-
Tools for comparative protein structuremodeling and analysis
-
Eswar, N.; John, B.; Mirkovic, N.; Fiser, A.; Ilyin, V. A.; Pieper, U.; Stuart, A. C.; Marti-Renom, M. A.; Madhusudhan, M. S.; Yerkovich, B.; Sali, A. Tools for comparative protein structuremodeling and analysis. Nucleic Acids Res., 2003, 31, 3375-3380.
-
(2003)
Nucleic Acids Res
, vol.31
, pp. 3375-3380
-
-
Eswar, N.1
John, B.2
Mirkovic, N.3
Fiser, A.4
Ilyin, V.A.5
Pieper, U.6
Stuart, A.C.7
Marti-Renom, M.A.8
Madhusudhan, M.S.9
Yerkovich, B.10
Sali, A.11
-
81
-
-
33746921247
-
Comparativeperformance assessment of the conformational model generatorsomega and catalyst: A large-scale survey on the retrieval of protein-bound ligand conformations
-
Kirchmair, J.; Wolber, G.; Laggner, C.; Langer, T. Comparativeperformance assessment of the conformational model generatorsomega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations. J. Chem. Inf. Model., 2006, 46, 1848-1861.
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 1848-1861
-
-
Kirchmair, J.1
Wolber, G.2
Laggner, C.3
Langer, T.4
-
82
-
-
0033397980
-
A programming language for software inte-gration and development
-
Sanner, M. F. Python: A programming language for software inte-gration and development. J. Mol. Graphics Modell., 1999, 17, 57-61.
-
(1999)
J. Mol. Graphics Modell
, vol.17
, pp. 57-61
-
-
Sanner, M.F.1
-
83
-
-
33947716119
-
Semiempiri-cal free energy force field with charge-based desolvation
-
Huey, R.; Morris, G.M.; Olson, A.J.; Goodsell, D.S. A semiempiri-cal free energy force field with charge-based desolvation. J. Com-put. Chem., 2007, 28, 1145-1152.
-
(2007)
J. Com-Put. Chem
, vol.28
, pp. 1145-1152
-
-
Huey, R.1
Morris, G.M.2
Olson, A.J.3
Goodsell, D.4
-
84
-
-
84859435820
-
Development of a new class of aromatase inhibitors: Design, synthesis andinhibitory activity of 3-phenylchroman-4-one (isoflavanone) de-rivatives
-
Bonfield, K.; Amato, E.; Bankemper, T.; Agard, H.; Steller, J.; Keeler, J.M.; Roy, D.; McCallum, A; Paula, S.; Ma, L. Development of a new class of aromatase inhibitors: Design, synthesis andinhibitory activity of 3-phenylchroman-4-one (isoflavanone) de-rivatives. Bioorg. Med. Chem., 2012, 20, 2603-2613.
-
(2012)
Bioorg. Med. Chem
, vol.20
, pp. 2603-2613
-
-
Bonfield, K.1
Amato, E.2
Bankemper, T.3
Agard, H.4
Steller, J.5
Keeler, J.M.6
Roy, D.7
McCallum, A.8
Paula, S.9
Ma, L.10
-
85
-
-
0031552362
-
Development and validation of a genetic algorithm for flexible docking
-
Jones, G.; Willett, P.; Glen, R.C.; Leach, A.R.; Taylor, R. Development and validation of a genetic algorithm for flexible docking. J. Mol. Biol., 1997, 267, 727-748.
-
(1997)
J. Mol. Biol
, vol.267
, pp. 727-748
-
-
Jones, G.1
Willett, P.2
Glen, R.C.3
Leach, A.R.4
Taylor, R.5
-
86
-
-
84859436554
-
Molecular ModelingEvaluation of Non-Steroidal Aromatase Inhibitors
-
Narayana, B.L.; Pran Kishore, D.; Balakumar, C.; Rao, K.V; Kaur, R.; Rao, A.R; Murthy, J.N.; Ravikumar, M. Molecular ModelingEvaluation of Non-Steroidal Aromatase Inhibitors. Chem. Biol.Drug. Des., 2012, 79, 674-682.
-
(2012)
Chem. Biol.Drug. Des
, vol.79
, pp. 674-682
-
-
Narayana, B.L.1
Pran Kishore, D.2
Balakumar, C.3
Rao, K.V.4
Kaur, R.5
Rao, A.R.6
Murthy, J.N.7
Ravikumar, M.8
-
87
-
-
58149339806
-
-
Ghosh, D.; Griswold, J.M.; Pangborn, W. Structural basis for an-drogen specificity and oestrogen synthesis in human aromatase.Nature, 2009, 457, 219-224.
-
(2009)
Structural Basis for An-Drogen Specificity and Oestrogen Synthesis in Human Aromatase.Nature
, vol.457
, pp. 219-224
-
-
Ghosh, D.1
Griswold, J.M.2
Pangborn, W.3
-
88
-
-
84866134730
-
Synthesis, evaluation of 6,8-dibromo-2-aryl-2,3-dihydroquinolin-4(1H)-ones in MCF-7 (breast cancer) cell linesand their docking studies
-
Bheemanapalli, L.N.; Kaur, A.; Arora, R.; Sangeeta ; Akkinepally, R.R.; Javali, N.M. Synthesis, evaluation of 6,8-dibromo-2-aryl-2,3-dihydroquinolin-4(1H)-ones in MCF-7 (breast cancer) cell linesand their docking studies. Med. Chem. Res., 2012, 21, 1741-1750.
-
(2012)
Med. Chem. Res
, vol.21
, pp. 1741-1750
-
-
Bheemanapalli, L.N.1
Kaur, A.2
Arora, R.3
Sangeetaakkinepally, R.R.4
Javali, N.M.5
-
89
-
-
33747625153
-
Protein kinases, their functionand implication in cancer and other diseases
-
Shchemelinin, I.; Sefc, L.; Necas, E.; Protein kinases, their functionand implication in cancer and other diseases. Folia Biol., 2006, 52,81-100.
-
(2006)
Folia Biol
, vol.52
, pp. 81-100
-
-
Shchemelinin, I.1
Sefc, L.2
Necas, E.3
-
90
-
-
38849134933
-
MEK pro-tein kinases are direct molecular targets for the chemopreventiveeffect of quercetin, a major flavonol in red wine
-
Lee, K.W.; Kang, N.J.; Heo, Y.; Rogozin, E.A.; Pugliese, A.; Hwang, M. K.; Bowden, G.T.; Bode, A.M.; Lee, H.J.; Raf, Z.D.; MEK pro-tein kinases are direct molecular targets for the chemopreventiveeffect of quercetin, a major flavonol in red wine. Cancer Res.,2008, 68,946-955.
-
(2008)
Cancer Res
, vol.68
, pp. 946-955
-
-
Lee, K.W.1
Kang, N.J.2
Heo, Y.3
Rogozin, E.A.4
Pugliese, A.5
Hwang, M.K.6
Bowden, G.T.7
Bode, A.M.8
Lee, H.J.9
Raf, Z.D.10
-
91
-
-
0033555967
-
Weber MJ.Activation of mitogen-activated protein kinase associated withprostate cancer progression
-
Gioeli D, Mandell JW, Petroni GR, Frierson HF, Jr., Weber MJ.Activation of mitogen-activated protein kinase associated withprostate cancer progression. Cancer Res., 1999, 59,279-284.
-
(1999)
Cancer Res
, vol.59
, pp. 279-284
-
-
Gioeli, D.1
Mandell, J.W.2
Petroni, G.R.3
Frierson, H.F.4
-
92
-
-
77955351266
-
Phosphatidylinositol 3-kinase, a novel target molecule for the inhibitory effects of kaempferol on neoplastic celltransformation
-
Lee, K.M.; Lee, D.E.; Seo, S.K.; Hwang, M.K.; Heo, Y.; Lee, K.W.; Lee, H.J. Phosphatidylinositol 3-kinase, a novel target molecule for the inhibitory effects of kaempferol on neoplastic celltransformation. Carcinogenesis, 2010, 31, 1338-1343.
-
(2010)
Carcinogenesis
, vol.31
, pp. 1338-1343
-
-
Lee, K.M.1
Lee, D.E.2
Seo, S.K.3
Hwang, M.K.4
Heo, Y.5
Lee, K.W.6
Lee, H.J.7
-
93
-
-
78049450002
-
Kaempferol inhibits UVB-induced COX-2 expression bysuppressing Src kinase activity
-
Lee, K.M.; Lee, K.W.; Jung, S.K.; Lee, E.J.; Heo, Y.; Lee, H.J.; Dong, Z. Kaempferol inhibits UVB-induced COX-2 expression bysuppressing Src kinase activity. Biochem. Pharmacol., 2010, 80,2042-2049.
-
(2010)
Biochem. Pharmacol
, vol.80
, pp. 2042-2049
-
-
Lee, K.M.1
Lee, K.W.2
Jung, S.K.3
Lee, E.J.4
Heo, Y.5
Lee, H.J.6
Dong, Z.7
-
94
-
-
0032541571
-
The many faces of Src: Multiple functions of aprototypical tyrosine kinase
-
Schwartzberg, P.L.; The many faces of Src: multiple functions of aprototypical tyrosine kinase. Oncogene, 1998, 17, 1463-1468.
-
(1998)
Oncogene
, vol.17
, pp. 1463-1468
-
-
Schwartzberg, P.L.1
-
95
-
-
79953173629
-
Citrus flavonoids luteolin, apigenin, and quercetin inhibit
-
Johnson, J.L.; Rupasinghe, S.G; Stefani, F.; Schuler, M.A.; Mejia, E.G.; Citrus flavonoids luteolin, apigenin, and quercetin inhibit glycogen synthase kinase-3b enzymatic activity by lowering the in-teraction energy within the binding cavity. J. Med. Food., 2011, 14,325-333.
-
(2011)
J. Med. Food
, vol.14
, pp. 325-333
-
-
Johnson, J.L.1
Rupasinghe, S.G.2
Stefani, F.3
Schuler, M.A.4
Mejia, E.G.5
-
96
-
-
71649107406
-
Characterization of Citrus aurantifolia bioactive compounds and theirinhibition of pancreatic cancer cells through apoptosis
-
Patil, J.; Jayaprakasha, G.; Murthy, K.; Chetti, M.; Patil, B.; Characterization of Citrus aurantifolia bioactive compounds and theirinhibition of pancreatic cancer cells through apoptosis. Microchem.J., 2010, 94, 108-117.
-
(2010)
Microchem.J
, vol.94
, pp. 108-117
-
-
Patil, J.1
Jayaprakasha, G.2
Murthy, K.3
Chetti, M.4
Patil, B.5
-
97
-
-
80955151802
-
Pharmacophore identification, virtual screening and bio-logical evaluation of prenylated flavonoids derivatives asPKB/Akt1 inhibitors
-
Dong, X.; Zhou, X.; Jing, H.; Chen, J.; Liu, T.; Yang, B.; He, Q.; Hu, Y.; Pharmacophore identification, virtual screening and bio-logical evaluation of prenylated flavonoids derivatives asPKB/Akt1 inhibitors. Eur. J. Med. Chem., 2011, 46, 5949-5958.
-
(2011)
Eur. J. Med. Chem
, vol.46
, pp. 5949-5958
-
-
Dong, X.1
Zhou, X.2
Jing, H.3
Chen, J.4
Liu, T.5
Yang, B.6
He, Q.7
Hu, Y.8
-
98
-
-
33744902875
-
The phosphoinositide 3-kinase/Akt pathway: A new target in humanrenal cell carcinoma therapy
-
Sourbier, C.; Lindner, V.; Lang, H.; Agouni, A.; Schordan, E.; Danilin, S.; Rothhut, S.; Jacqmin, D.; Helwig, J.; Massfelder, T. The phosphoinositide 3-kinase/Akt pathway: a new target in humanrenal cell carcinoma therapy. Cancer Res., 2006, 66, 5130-5142.
-
(2006)
Cancer Res
, vol.66
, pp. 5130-5142
-
-
Sourbier, C.1
Lindner, V.2
Lang, H.3
Agouni, A.4
Schordan, E.5
Danilin, S.6
Rothhut, S.7
Jacqmin, D.8
Helwig, J.9
Massfelder, T.10
-
99
-
-
0037212102
-
LigandFit: A novel method for the shape-directed rapid docking ofligands to protein active sites
-
Venkatachalam, C.M.; Jiang, X.; Oldfield, T.; Waldman, M. LigandFit: a novel method for the shape-directed rapid docking ofligands to protein active sites. J. Mol. Graphics Model., 2003, 21,289-307.
-
(2003)
J. Mol. Graphics Model
, vol.21
, pp. 289-307
-
-
Venkatachalam, C.M.1
Jiang, X.2
Oldfield, T.3
Waldman, M.4
-
100
-
-
37249060328
-
ValidationStudies of the Site-Directed Docking Program LibDock
-
Rao, S.N.; Head, M.S.; Kulkarni, A.; LaLonde, J.M. ValidationStudies of the Site-Directed Docking Program LibDock. J. Chem.Inf. Model., 2007, 47, 2159-2171.
-
(2007)
J. Chem.Inf. Model
, vol.47
, pp. 2159-2171
-
-
Rao, S.N.1
Head, M.S.2
Kulkarni, A.3
Lalonde, J.M.4
-
101
-
-
0041847171
-
Cell cycle control and cancer
-
Garrett, M.A. Cell cycle control and cancer. Curr. Sci., 2001, 81,515-522.
-
(2001)
Curr. Sci
, vol.81
, pp. 515-522
-
-
Garrett, M.A.1
-
102
-
-
84858051191
-
Moleculardynamic behavior and binding affinity of flavonoid analogues tothe cyclin dependent kinase 6/cyclin D complex
-
Khuntawee, W.; Rungrotmongkol, T.; Hannongbua, T. Moleculardynamic behavior and binding affinity of flavonoid analogues tothe cyclin dependent kinase 6/cyclin D complex. J. Chem. Inf.Model., 2012, 52, 76 83.
-
(2012)
J. Chem. Inf.Model
, vol.52
, Issue.76
-
-
Khuntawee, W.1
Rungrotmongkol, T.2
Hannongbua, T.3
-
103
-
-
84861714064
-
Prediction of molecular targetsof cancer preventing flavonoid compounds using computationalmethods
-
Chen, H.; Yao K.; Nadas J.; Bode A.M.; Malakhova, M.; NaomiOi, N.; Li, H.; Lubet R.A.; Dong, Z. Prediction of molecular targetsof cancer preventing flavonoid compounds using computationalmethods. PLoS One., 2012, 7, e38261
-
(2012)
Plos One
-
-
Chen, H.1
Yao, K.2
Nadas, J.3
Bode, A.M.4
Malakhova, M.5
Naomioi, N.6
Li, H.7
Lubet, R.A.8
Dong, Z.9
-
104
-
-
21744445069
-
Heat shock proteins in cancer:Diagnostic, prognostic, predictive, and treatment implications
-
Ciocca, D.R.; Calderwood, S.K. Heat shock proteins in cancer:diagnostic, prognostic, predictive, and treatment implications. CellStress Chaperon., 2005, 10, 86-103.
-
(2005)
Cellstress Chaperon
, vol.10
, pp. 86-103
-
-
Ciocca, D.R.1
Calderwood, S.K.2
-
105
-
-
44149095494
-
Molecular Simulation ofHER2/neu Degradation by Inhibiting HSP90
-
Chen, C.Y.; Chen, G.; Chen W.Y. Molecular Simulation ofHER2/neu Degradation by Inhibiting HSP90. J. Chin. Chem. Soc-Taip., 2008, 55, 297-302.
-
(2008)
J. Chin. Chem. Soc-Taip
, vol.55
, pp. 297-302
-
-
Chen, C.Y.1
Chen, G.2
Chen, W.Y.3
-
106
-
-
52749086261
-
Inhibitor design for human heat shockprotein 70 ATPase domain by pharmacophore-based in silicoscreening
-
Lee J.; Jung, K.; Kim, Y. inhibitor design for human heat shockprotein 70 ATPase domain by pharmacophore-based in silicoscreening. Bull. Korean Chem. Soc., 2008, 29, 1717-1722.
-
(2008)
Bull. Korean Chem. Soc
, vol.29
, pp. 1717-1722
-
-
Lee, J.1
Jung, K.2
Kim, Y.3
-
107
-
-
33646177187
-
Baicalein is a po-tent in vitro inhibitor against both reticulocyte 15-human and plate-let 12-human lipoxygenases
-
Deschamps, J.D.; Kenyon, V.A.; Holman, T.R. Baicalein is a po-tent in vitro inhibitor against both reticulocyte 15-human and plate-let 12-human lipoxygenases. Bioorg. Med. Chem., 2006, 14, 4295-4301.
-
(2006)
Bioorg. Med. Chem
, vol.14
, pp. 4295-4301
-
-
Deschamps, J.D.1
Kenyon, V.A.2
Holman, T.R.3
-
108
-
-
0032894886
-
Cancer Epidemiol
-
Steele, V.E.; Holmes, C.A.; Hawk, E.T.; Kopelovich, L.; Lubet, R.A.; Crowell, J.A.; Sigman, C.C.; Kellof, G.J. Cancer Epidemiol.Biomarkers Prev., 1999, 8, 467-483.
-
(1999)
Biomarkers Prev
, vol.8
, pp. 467-483
-
-
Steele, V.E.1
Holmes, C.A.2
Hawk, E.T.3
Kopelovich, L.4
Lubet, R.A.5
Crowell, J.A.6
Sigman, C.C.7
Kellof, G.J.8
-
109
-
-
41849135458
-
Structure-activity relationship of human GLO I inhibi-tory natural flavonoids and their growth inhibitory effects
-
Takasawa, R.; Takahashi, S.; Saeki, K.; Sunaga, S.; Yoshimori, A.; Tanuma, S. Structure-activity relationship of human GLO I inhibi-tory natural flavonoids and their growth inhibitory effects. Bioorg.Med. Chem., 2008, 16, 3969-3975.
-
(2008)
Bioorg.Med. Chem
, vol.16
, pp. 3969-3975
-
-
Takasawa, R.1
Takahashi, S.2
Saeki, K.3
Sunaga, S.4
Yoshimori, A.5
Tanuma, S.6
-
110
-
-
70350014642
-
Flavones as Colorectal Cancer Chemopreven-tive Agents—Phenol-OMethylation Enhances Efficacy
-
Cai H.; Sale S.; Schmid, R.; Britton R.G.; Brown, K.; Steward, W.P.; Gescher, A.J.; Flavones as Colorectal Cancer Chemopreven-tive Agents—Phenol-OMethylation Enhances Efficacy. CancerPrev. Res., 2009, 2, 743-750.
-
(2009)
Cancerprev. Res
, vol.2
, pp. 743-750
-
-
Cai, H.1
Sale, S.2
Schmid, R.3
Britton, R.G.4
Brown, K.5
Steward, W.P.6
Gescher, A.J.7
-
111
-
-
77954925974
-
Cytotoxic Flavonoids as Agonists of Peroxisome Proliferator-Activated Receptor on Human Cervical and Prostate CancerCells
-
Lee, J.; Kim, J.; Cho, M.; Shin, S.; Yoon, D.; Heo, Y.S.; Kim Y.; Cytotoxic Flavonoids as Agonists of Peroxisome Proliferator-Activated Receptor on Human Cervical and Prostate CancerCells. J. Nat. Prod., 2010, 73, 1261-1265.
-
(2010)
J. Nat. Prod
, vol.73
, pp. 1261-1265
-
-
Lee, J.1
Kim, J.2
Cho, M.3
Shin, S.4
Yoon, D.5
Heo, Y.S.6
Kim, Y.7
-
112
-
-
84861399876
-
;Binding model of amentoflavone to peroxisome prolif-erator-activated receptor
-
Lee, J.; Kim, J.; Lee, S.; Lee, E.; Shin, S.; Jin, Q.; Yoon, D.; Woo,E.; Kim Y.; Binding model of amentoflavone to peroxisome prolif-erator-activated receptor. Bull. Korean Chem. Soc., 2012, 33,1475-1479.
-
(2012)
Bull. Korean Chem. Soc
, vol.33
, pp. 1475-1479
-
-
Lee, J.1
Kim, J.2
Lee, S.3
Lee, E.4
Shin, S.5
Jin, Q.6
Yoon, D.7
-
113
-
-
0033568540
-
Overexpression of the BCRP/MXR/ABCP gene in atopotecan-selected ovarian tumor cell line
-
Maliepaard, M.; van Gastelen, M.A.; de Jong, L.A.; Pluim, D.; vanWaardenburg, R.C.; Ruevekamp-Helmers, M.C.; Floot, B.G.; Schellens, J.H. Overexpression of the BCRP/MXR/ABCP gene in atopotecan-selected ovarian tumor cell line. Cancer Res., 1999, 59,4559-4563.
-
(1999)
Cancer Res
, vol.59
, pp. 4559-4563
-
-
Maliepaard, M.1
Van Gastelen, M.A.2
De Jong, L.A.3
Pluim, D.4
Vanwaardenburg, R.C.5
Ruevekamp-Helmers, M.C.6
Floot, B.G.7
Schellens, J.H.8
-
114
-
-
0036720280
-
Recentadvances in the discovery of flavonoids and analogs with high-affinity binding to P-glycoprotein.Responsible for cancer cellmultidrug resistance
-
Boumendjel, A.; Di Pietro A.; Dumontet, C.; Barron, D. Recentadvances in the discovery of flavonoids and analogs with high-affinity binding to P-glycoprotein.responsible for cancer cellmultidrug resistance. Med. Res. Rev., 2002, 22, 512-529.
-
(2002)
Med. Res. Rev
, vol.22
, pp. 512-529
-
-
Boumendjel, A.1
Di Pietro, A.2
Dumontet, C.3
Barron, D.4
-
115
-
-
11644261806
-
Automated docking using a La-marckian genetic algorithm and an empirical binding free energyfunction
-
Morris, G.M.; Goodsell, D.S.; Halliday, R.S.; Huey, R.; Hart, W.E.; Belew, R.K.; Olson, A.J. Automated docking using a La-marckian genetic algorithm and an empirical binding free energyfunction. J. Comput. Chem., 1998, 19, 1639-1662.
-
(1998)
J. Comput. Chem
, vol.19
, pp. 1639-1662
-
-
Morris, G.M.1
Goodsell, D.S.2
Halliday, R.S.3
Huey, R.4
Hart, W.E.5
Belew, R.K.6
Olson, A.J.7
-
116
-
-
77649236726
-
In silico search formulti-target anti-inflammatories in Chinese herbs and formulas
-
Ehrman, T.M.; Barlow, D.J.; Hylands, P.J. In silico search formulti-target anti-inflammatories in Chinese herbs and formulas. Bioorg. Med. Chem., 2010, 18, 2204-2218.
-
(2010)
Bioorg. Med. Chem
, vol.18
, pp. 2204-2218
-
-
Ehrman, T.M.1
Barlow, D.J.2
Hylands, P.J.3
-
117
-
-
0038004740
-
Targeting JNK for therapeutic bene-fit: From junk to gold? Nat
-
Manning, A. M.; Davis, R. J. Targeting JNK for therapeutic bene-fit: from junk to gold? Nat. Rev. Drug Disc., 2003, 2, 554-565.
-
(2003)
Rev. Drug Disc
, vol.2
, pp. 554-565
-
-
Manning, A.M.1
Davis, R.J.2
-
118
-
-
78650753990
-
Molecular docking study onanticancer activity of plant-derived natural products
-
Phosrithong, N.; Ungwitayatorn, J. Molecular docking study onanticancer activity of plant-derived natural products. Med. Chem.Res., 2010, 19, 817-835.
-
(2010)
Med. Chem.Res
, vol.19
, pp. 817-835
-
-
Phosrithong, N.1
Ungwitayatorn, J.2
-
119
-
-
81155131029
-
Evaluation of selected flavonoids as antiangiogenic, anticancer, andradical scavenging agents: An experimental and in silico analysis
-
Gacche, R.N.; Shegokar, H.D.; Gond, D.S.; Yang, Z.; Jadhav, A.D. Evaluation of selected flavonoids as antiangiogenic, anticancer, andradical scavenging agents: an experimental and in silico analysis.Cell Biochem. Biophys., 2011, 61, 651-663
-
(2011)
Cell Biochem. Biophys
, vol.61
, pp. 651-663
-
-
Gacche, R.N.1
Shegokar, H.D.2
Gond, D.S.3
Yang, Z.4
Jadhav, A.D.5
-
120
-
-
0033571682
-
Overexpression of hypoxia-inducible factor-1 alpha in com-mon human cancers and their metastases
-
Zhong, H.; De Marzo, A.M.; Laughner, E.; Lim, M.; Hilton, D.A.; Zagzag, D.; Buechler, P.; Isaacs, W.B.; Semenza, G.L.; Simons, J.W. Overexpression of hypoxia-inducible factor-1 alpha in com-mon human cancers and their metastases. Cancer Res., 1999, 59,5830-5835.
-
(1999)
Cancer Res
, vol.59
, pp. 5830-5835
-
-
Zhong, H.1
De Marzo, A.M.2
Laughner, E.3
Lim, M.4
Hilton, D.A.5
Zagzag Buechler, D.P.6
Isaacs, W.B.7
Semenza, G.L.8
Simons, J.W.9
-
121
-
-
67249095008
-
Alignment-freeprediction of a drug-target complex network based on parametersof drug connectivity and protein sequence of receptors
-
Vina, D.; Uriarte, E.; Orallo, F.; Gonzalez-Diaz, H. Alignment-freeprediction of a drug-target complex network based on parametersof drug connectivity and protein sequence of receptors. Mol.Pharm., 2009, 6, 825-835.
-
(2009)
Mol.Pharm
, vol.6
, pp. 825-835
-
-
Vina, D.1
Uriarte, E.2
Orallo, F.3
Gonzalez-Diaz, H.4
-
122
-
-
84860521452
-
Role of ligand-baseddrug design methodologies toward the discovery of new anti-Alzheimer agents: Futures perspectives in Fragment-Based LigandDesign
-
Speck-Planche, A.; Luan, F.; Cordeiro, M.N. Role of ligand-baseddrug design methodologies toward the discovery of new anti-Alzheimer agents: futures perspectives in Fragment-Based LigandDesign. Curr. Med. Chem., 2012, 19, 1635-1645.
-
(2012)
Curr. Med. Chem
, vol.19
, pp. 1635-1645
-
-
Speck-Planche, A.1
Luan, F.2
Cordeiro, M.N.3
-
123
-
-
84856079520
-
Fragment-basedapproach for the in silico discovery of multi-target insecticides
-
Speck-Planche, A.; Kleandrova, V.V.; Scotti, M.T. Fragment-basedapproach for the in silico discovery of multi-target insecticides.Chemometr. Intell. Lab. Syst., 2012, 111, 39-45.
-
(2012)
Chemometr. Intell. Lab. Syst
, vol.111
, pp. 39-45
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Scotti, M.T.3
-
124
-
-
84860538184
-
Predicting multiple ecotoxicological profiles in agrochemicalfungicides: A multi-species chemoinformatic approach. Ecotoxicol.Environ
-
Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M.N. Predicting multiple ecotoxicological profiles in agrochemicalfungicides: a multi-species chemoinformatic approach. Ecotoxicol.Environ. Saf., 2012, 80, 308-313.
-
(2012)
Saf
, vol.80
, pp. 308-313
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.N.4
-
125
-
-
84863707698
-
Aligand-based approach for the in silico discovery of multi-targetinhibitors for proteins associated with HIV infection. Mol
-
Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M.N. Aligand-based approach for the in silico discovery of multi-targetinhibitors for proteins associated with HIV infection. Mol. Biosyst.,2012, 8, 2188-2196.
-
(2012)
Biosyst
, vol.8
, pp. 2188-2196
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.N.4
-
126
-
-
84858701885
-
In silico design of multi-target inhibitors for C-C chemokine receptors using substructuraldescriptors
-
Speck-Planche, A.; Kleandrova, V.V. In silico design of multi-target inhibitors for C-C chemokine receptors using substructuraldescriptors. Mol. Divers., 2012, 16, 183-191.
-
(2012)
Mol. Divers
, vol.16
, pp. 183-191
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
-
127
-
-
84855215744
-
QSARmodel toward the rational design of new agrochemical fungicideswith a defined resistance risk using substructural descriptors
-
Speck-Planche, A.; Kleandrova, V.V.; Rojas-Vargas, J.A. QSARmodel toward the rational design of new agrochemical fungicideswith a defined resistance risk using substructural descriptors. Mol.Divers., 2011, 15, 901-909.
-
(2011)
Mol.Divers
, vol.15
, pp. 901-909
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Rojas-Vargas, J.A.3
-
128
-
-
80054953353
-
Multi-target drug discovery in anti-cancer therapy: Fragment-based approach toward the design of potent and versatile anti-prostate cancer agents
-
Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M.N. Multi-target drug discovery in anti-cancer therapy: fragment-based approach toward the design of potent and versatile anti-prostate cancer agents. Bioorg. Med. Chem., 2011, 19, 6239-6244.
-
(2011)
Bioorg. Med. Chem
, vol.19
, pp. 6239-6244
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.N.4
-
129
-
-
84866900119
-
ANN multiplexing model of drugs effect on macrophages;theoretical and flow cytometry study on the cytotoxicity of the anti-microbial drug G1 in spleen
-
Tenorio-Borroto, E.; Penuelas Rivas, C.G.; Vasquez Chagoyan, J.C.; Castanedo, N.; Prado-Prado, F.J.; Garcia-Mera, X.; Gonzalez-Diaz, H. ANN multiplexing model of drugs effect on macrophages;theoretical and flow cytometry study on the cytotoxicity of the anti-microbial drug G1 in spleen. Bioorg. Med. Chem., 2012, 20, 6181-6194.
-
(2012)
Bioorg. Med. Chem
, vol.20
, pp. 6181-6194
-
-
Tenorio, E.1
Castanedo, N.2
Prado-Prado, F.J.3
Garcia-Mera, X.4
Gonzalez-Diaz, H.5
-
130
-
-
77649235082
-
Multi-targetspectral moment QSAR versus ANN for antiparasitic drugs againstdifferent parasite species
-
Prado-Prado, F.J.; Garcia-Mera, X.; Gonzalez-Diaz, H. Multi-targetspectral moment QSAR versus ANN for antiparasitic drugs againstdifferent parasite species. Bioorg. Med. Chem., 2010, 18, 2225-2231.
-
(2010)
Bioorg. Med. Chem
, vol.18
, pp. 2225-2231
-
-
Prado-Prado, F.J.1
Garcia-Mera, X.2
Gonzalez-Diaz, H.3
-
131
-
-
70349767974
-
Scoringfunction for DNA-drug docking of anticancer and antiparasiticcompounds based on spectral moments of 2D lattice graphs formolecular dynamics trajectories
-
Perez-Montoto, L.G.; Santana, L.; Gonzalez-Diaz, H. Scoringfunction for DNA-drug docking of anticancer and antiparasiticcompounds based on spectral moments of 2D lattice graphs formolecular dynamics trajectories. Eur. J. Med. Chem., 2009, 44,4461-4469.
-
(2009)
Eur. J. Med. Chem
, vol.44
, pp. 4461-4469
-
-
Perez-Montoto, L.G.1
Santana, L.2
Gonzalez-Diaz, H.3
-
132
-
-
44449088493
-
Unified QSAR approach to antimicrobials. Part3: First multi-tasking QSAR model for input-coded prediction,structural back-projection, and complex networks clustering ofantiprotozoal compounds
-
Prado-Prado, F.J.; Gonzalez-Diaz, H.; de la Vega, O.M.; Ubeira, F.M.; Chou, K.C. Unified QSAR approach to antimicrobials. Part3: first multi-tasking QSAR model for input-coded prediction,structural back-projection, and complex networks clustering ofantiprotozoal compounds. Bioorg. Med. Chem., 2008, 16, 5871-5880.
-
(2008)
Bioorg. Med. Chem
, vol.16
, pp. 5871-5880
-
-
Prado-Prado, F.J.1
Gonzalez-Diaz, H.2
De La Vega, O.M.3
Ubeira, F.M.4
Chou, K.C.5
-
133
-
-
84867275888
-
Insilico discovery and virtual screening of multi-target inhibitors forproteins in Mycobacterium tuberculosis. Comb. Chem
-
Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M.N. Insilico discovery and virtual screening of multi-target inhibitors forproteins in Mycobacterium tuberculosis. Comb. Chem. HighThroughput Screen., 2012, 15, 666-673.
-
(2012)
Highthroughput Screen
, vol.15
, pp. 666-673
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.N.4
-
134
-
-
79953904679
-
Application ofBioinformatics for the search of novel anti-viral therapies: Rationaldesign of anti-herpes agents
-
Speck-Planche, A.; Cordeiro, M.N.D.S. Application ofBioinformatics for the search of novel anti-viral therapies: Rationaldesign of anti-herpes agents. Curr. Bioinform., 2011, 6, 81-93.
-
(2011)
Curr. Bioinform
, vol.6
, pp. 81-93
-
-
Speck-Planche, A.1
Cordeiro, M.2
-
135
-
-
79952282850
-
Using entropy ofdrug and protein graphs to predict FDA drug-target network:Theoretic-experimental study of MAO inhibitors and hemoglobinpeptides from Fasciola hepatica
-
Prado-Prado, F.; Garcia-Mera, X.; Abeijon, P.; Alonso, N.; Caamano, O.; Yanez, M.; Garate, T.; Mezo, M.; Gonzalez-Warleta, M.; Muino, L.; Ubeira, F.M.; Gonzalez-Diaz, H. Using entropy ofdrug and protein graphs to predict FDA drug-target network:theoretic-experimental study of MAO inhibitors and hemoglobinpeptides from Fasciola hepatica. Eur. J. Med. Chem., 2011, 46,1074-1094.
-
(2011)
Eur. J. Med. Chem
, vol.46
, pp. 1074-1094
-
-
Prado-Prado, F.1
Garcia-Mera, X.2
Abeijon, P.3
Alonso, N.4
Caamano, O.5
Yanez, M.6
Garate, T.7
Mezo, M.8
Gonzalez-Warleta, M.9
Muino, L.10
Ubeira, F.M.11
Gonzalez-Diaz, H.12
-
136
-
-
72449159729
-
Unified QSAR & network-based computational chemistryapproach to antimicrobials. II. Multiple distance and triadic censusanalysis of antiparasitic drugs complex networks
-
Prado-Prado, F.J.; Ubeira, F.M.; Borges, F.; Gonzalez-Diaz, H. Unified QSAR & network-based computational chemistryapproach to antimicrobials. II. Multiple distance and triadic censusanalysis of antiparasitic drugs complex networks. J. Comput.Chem., 2009, 31, 164-173.
-
(2009)
J. Comput.Chem
, vol.31
, pp. 164-173
-
-
Prado-Prado, F.J.1
Ubeira, F.M.2
Borges, F.3
Gonzalez-Diaz, H.4
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