-
1
-
-
84875513895
-
Homology modeling and virtual screening approaches to identify potent inhibitors of VEB-1 ß-lactamase
-
PMID: 23547944
-
Messaoudi, A.; Belguith, H.; Ben Hamida, J. Homology modeling and virtual screening approaches to identify potent inhibitors of VEB-1 ß-lactamase. Theor. Biol. Med. Model., 2013, 10, 22. [http://dx.doi.org/10.1186/1742-4682-10-22] [PMID: 23547944]
-
(2013)
Theor. Biol. Med. Model
, vol.10
, pp. 22
-
-
Messaoudi, A.1
Belguith, H.2
Ben Hamida, J.3
-
2
-
-
84883431785
-
Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay
-
PMID: 23991231
-
Wiggers, H.J.; Rocha, J.R.; Fernandes, W.B.; Sesti-Costa, R.; Carneiro, Z.A.; Cheleski, J.; da Silva, A.B.; Juliano, L.; Cezari, M.H.; Silva, J.S.; McKerrow, J.H.; Montanari, C.A. Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay. PLoS Negl. Trop. Dis., 2013, 7(8), e2370. [http://dx.doi.org/10.1371/journal.pntd.0002370] [PMID: 23991231]
-
(2013)
PLoS Negl. Trop. Dis
, vol.7
, Issue.8
, pp. e2370
-
-
Wiggers, H.J.1
Rocha, J.R.2
Fernandes, W.B.3
Sesti-Costa, R.4
Carneiro, Z.A.5
Cheleski, J.6
Da Silva, A.B.7
Juliano, L.8
Cezari, M.H.9
Silva, J.S.10
McKerrow, J.H.11
Montanari, C.A.12
-
3
-
-
84887769885
-
Time to deal with antibiotics
-
PMID: 24233692
-
Kennedy, D. Time to deal with antibiotics. Science, 2013, 342(6160), 777. [http://dx.doi.org/10.1126/science.1248056] [PMID: 24233692]
-
(2013)
Science
, vol.342
, Issue.6160
, pp. 777
-
-
Kennedy, D.1
-
4
-
-
84861423745
-
Antibiotics: Recover the lost art of drug discovery
-
PMID: 22622552
-
Lewis, K. Antibiotics: Recover the lost art of drug discovery. Nature, 2012, 485(7399), 439-440. [http://dx.doi.org/10.1038/485439a] [PMID: 22622552]
-
(2012)
Nature
, vol.485
, Issue.7399
, pp. 439-440
-
-
Lewis, K.1
-
5
-
-
84884680278
-
Use of collateral sensitivity networks to design drug cycling protocols that avoid resistance develpoment
-
Lejla, I.; Morten, O.A. Use of Collateral Sensitivity Networks to Design Drug Cycling Protocols That Avoid Resistance Develpoment. Sci. Transl. Med., 2013, 5, 1-10.
-
(2013)
Sci. Transl. Med
, vol.5
, pp. 1-10
-
-
Lejla, I.1
Morten, O.A.2
-
6
-
-
84894617805
-
In silico studies of quinoxaline-2-carboxamide 14-di-n-oxide derivatives as antimycobacterial agents
-
PMID: 24566302
-
Radwan, A.A.; Abdel-Mageed, W.M. In silico studies of quinoxaline-2-carboxamide 1,4-di-n-oxide derivatives as antimycobacterial agents. Molecules, 2014, 19(2), 2247-2260. [http://dx.doi.org/10.3390/molecules19022247] [PMID: 24566302]
-
(2014)
Molecules
, vol.19
, Issue.2
, pp. 2247-2260
-
-
Radwan, A.A.1
Abdel-Mageed, W.M.2
-
7
-
-
48849113288
-
Design of Helicobacter pylori glutamate racemase inhibitors as selective antibacterial agents: A novel pro-drug approach to increase exposure
-
PMID: 18640833
-
Basarab, G.S.; Hill, P.J.; Rastagar, A.; Webborn, P.J. Design of Helicobacter pylori glutamate racemase inhibitors as selective antibacterial agents: A novel pro-drug approach to increase exposure. Bioorg. Med. Chem. Lett., 2008, 18(16), 4716-4722. [http://dx.doi.org/10.1016/j.bmcl.2008.06.092] [PMID: 18640833]
-
(2008)
Bioorg. Med. Chem. Lett
, vol.18
, Issue.16
, pp. 4716-4722
-
-
Basarab, G.S.1
Hill, P.J.2
Rastagar, A.3
Webborn, P.J.4
-
8
-
-
34547557316
-
Structural and functional analysis of two glutamate racemase isozymes from Bacillus anthracis and implications for inhibitor design
-
PMID: 17610893
-
May, M.; Mehboob, S.; Mulhearn, D.C.; Wang, Z.; Yu, H.; Thatcher, G.R.; Santarsiero, B.D.; Johnson, M.E.; Mesecar, A.D. Structural and functional analysis of two glutamate racemase isozymes from Bacillus anthracis and implications for inhibitor design. J. Mol. Biol., 2007, 371(5), 1219-1237. [http://dx.doi.org/10.1016/j.jmb.2007.05.093] [PMID: 17610893]
-
(2007)
J. Mol. Biol
, vol.371
, Issue.5
, pp. 1219-1237
-
-
May, M.1
Mehboob, S.2
Mulhearn, D.C.3
Wang, Z.4
Yu, H.5
Thatcher, G.R.6
Santarsiero, B.D.7
Johnson, M.E.8
Mesecar, A.D.9
-
9
-
-
40349087133
-
Towards the development of universal, fast and highly accurate docking/scoring methods: A long way to go
-
PMID: 18037925
-
Moitessier, N.; Englebienne, P.; Lee, D.; Lawandi, J.; Corbeil, C.R. Towards the development of universal, fast and highly accurate docking/scoring methods: A long way to go. Br. J. Pharmacol., 2008, 153(Suppl. 1), S7-S26. [http://dx.doi.org/10.1038/sj.bjp.0707515] [PMID: 18037925]
-
(2008)
Br. J. Pharmacol
, vol.153
, pp. S7-S26
-
-
Moitessier, N.1
Englebienne, P.2
Lee, D.3
Lawandi, J.4
Corbeil, C.R.5
-
10
-
-
84919462338
-
In Silico Analysis of Different Generation ß Lactams Antibiotics with Penicillin binding protein-2 of Neisseria meningitidis for curing meningococcal disease
-
PMID: 24464699
-
Vijay Tripathi, V.; Tripathi, P.; Srivastava, N.; Gupta, D. In Silico Analysis of Different Generation ß Lactams Antibiotics with Penicillin binding protein-2 of Neisseria meningitidis for curing meningococcal disease. Interdiscip. Sci., 2014, 6, 1-12. [PMID: 24464699]
-
(2014)
Interdiscip. Sci
, vol.6
, pp. 1-12
-
-
Vijay Tripathi, V.1
Tripathi, P.2
Srivastava, N.3
Gupta, D.4
-
11
-
-
84884226974
-
Evaluation of new antimicrobial agents on Bacillus spp. Strains: Docking affinity and in vitro inhibition of glutamate-racemase
-
PMID: 22871135
-
Tamay-Cach, F.; Correa-Basurto, J.; Villa-Tanaca, L.; Mancilla- Percino, T.; Juarez-Montiel, M.; Trujillo-Ferrara, J.G. Evaluation of new antimicrobial agents on Bacillus spp. strains: Docking affinity and in vitro inhibition of glutamate-racemase. J. Enzyme Inhib. Med. Chem., 2013, 28(5), 1026-1033. [http://dx.doi.org/10.3109/14756366.2012.705837] [PMID: 22871135]
-
(2013)
J. Enzyme Inhib. Med. Chem
, vol.28
, Issue.5
, pp. 1026-1033
-
-
Tamay-Cach, F.1
Correa-Basurto, J.2
Villa-Tanaca, L.3
Mancilla-Percino, T.4
Juarez-Montiel, M.5
Trujillo-Ferrara, J.G.6
-
12
-
-
84925237686
-
Distinct profiling of antimicrobial peptide families
-
PMID: 25388148
-
Khamis, A.M.; Essack, M.; Gao, X.; Bajic, V.B. Distinct profiling of antimicrobial peptide families. Bioinformatics, 2015, 31(6), 849-856. [http://dx.doi.org/10.1093/bioinformatics/btu738] [PMID: 25388148]
-
(2015)
Bioinformatics
, vol.31
, Issue.6
, pp. 849-856
-
-
Khamis, A.M.1
Essack, M.2
Gao, X.3
Bajic, V.B.4
-
13
-
-
84899532843
-
Computational redesign of bacterial biotin carboxylase inhibitors using structure-based virtual screening of combinatorial libraries
-
PMID: 24699146
-
Brylinski, M.; Waldrop, G.L. Computational redesign of bacterial biotin carboxylase inhibitors using structure-based virtual screening of combinatorial libraries. Molecules, 2014, 19(4), 4021-4045. [http://dx.doi.org/10.3390/molecules19044021] [PMID: 24699146]
-
(2014)
Molecules
, vol.19
, Issue.4
, pp. 4021-4045
-
-
Brylinski, M.1
Waldrop, G.L.2
-
14
-
-
79960697801
-
Molecular modeling of drug-DNA interactions: Virtual screening to structure-based design
-
PMID: 21514356
-
Ma, D-L.; Chan, D.S.; Lee, P.; Kwan, M.H.; Leung, C-H. Molecular modeling of drug-DNA interactions: Virtual screening to structure-based design. Biochimie, 2011, 93(8), 1252-1266. [http://dx.doi.org/10.1016/j.biochi.2011.04.002] [PMID: 21514356]
-
(2011)
Biochimie
, vol.93
, Issue.8
, pp. 1252-1266
-
-
Ma, D.-L.1
Chan, D.S.2
Lee, P.3
Kwan, M.H.4
Leung, C.-H.5
-
15
-
-
84867397251
-
Discovery of a natural product inhibitor targeting protein neddylation by structure-based virtual screening
-
PMID: 22709868
-
Zhong, H-J.; Ma, V.P.; Cheng, Z.; Chan, D.S.; He, H-Z.; Leung, K-H.; Ma, D-L.; Leung, C-H. Discovery of a natural product inhibitor targeting protein neddylation by structure-based virtual screening. Biochimie, 2012, 94(11), 2457-2460. [http://dx.doi.org/10.1016/j.biochi.2012.06.004] [PMID: 22709868]
-
(2012)
Biochimie
, vol.94
, Issue.11
, pp. 2457-2460
-
-
Zhong, H.-J.1
Ma, V.P.2
Cheng, Z.3
Chan, D.S.4
He, H.-Z.5
Leung, K.-H.6
Ma, D.-L.7
Leung, C.-H.8
-
16
-
-
81355161288
-
Molecular docking for virtual screening of natural product databases
-
Ma, D-L.; Chan, D.S; Leung, C-H. Molecular docking for virtual screening of natural product databases. Chem. Sci. (Camb.), 2011, 2, 1656-1665. [http://dx.doi.org/10.1039/C1SC00152C]
-
(2011)
Chem. Sci. (Camb.)
, vol.2
, pp. 1656-1665
-
-
Ma, D.-L.1
Chan, D.S.2
Leung, C.-H.3
-
17
-
-
84909587217
-
Small-molecule inhibitors of protein-protein interactions: Progressing towards the reality
-
Arkin, M. R.; Tang, Y.; Wells, J. A. Small-molecule inhibitors of protein-protein interactions: Progressing towards the reality. Chem. Biol., 2014, 18;21(9), 1102-14. [http://dx.doi.org/10.1016/j.chembiol.2014.09.001]
-
(2014)
Chem. Biol
, vol.18
, Issue.21
, pp. 1102-1114
-
-
Arkin, M.R.1
Tang, Y.2
Wells, J.A.3
-
18
-
-
84903755855
-
Identification of a natural product-like STAT3 dimerization inhibitor by structure-based virtual screening
-
PMID: 24922077
-
Liu, L-J.; Leung, K-H.; Chan, D.S.; Wang, Y-T.; Ma, D-L.; Leung, C-H. Identification of a natural product-like STAT3 dimerization inhibitor by structure-based virtual screening. Cell Death Dis., 2014, 5, e1293. [http://dx.doi.org/10.1038/cddis.2014.250] [PMID: 24922077]
-
(2014)
Cell Death Dis
, vol.5
, pp. e1293
-
-
Liu, L.-J.1
Leung, K.-H.2
Chan, D.S.3
Wang, Y.-T.4
Ma, D.-L.5
Leung, C.-H.6
-
19
-
-
84873041650
-
Characterization of small molecule binding. I. Accurate identification of strong inhibitors in virtual screening
-
PMID: 23259763
-
Ding, B.; Wang, J.; Li, N.; Wang, W. Characterization of small molecule binding. I. Accurate identification of strong inhibitors in virtual screening. J. Chem. Inf. Model., 2013, 53(1), 114-122. [http://dx.doi.org/10.1021/ci300508m] [PMID: 23259763]
-
(2013)
J. Chem. Inf. Model
, vol.53
, Issue.1
, pp. 114-122
-
-
Ding, B.1
Wang, J.2
Li, N.3
Wang, W.4
-
20
-
-
84874425485
-
Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening
-
PMID: 23252936
-
Zhang, L.; Fourches, D.; Sedykh, A.; Zhu, H.; Golbraikh, A.; Ekins, S.; Clark, J.; Connelly, M.C.; Sigal, M.; Hodges, D.; Guiguemde, A.; Guy, R.K.; Tropsha, A. Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening. J. Chem. Inf. Model., 2013, 53(2), 475-492. [http://dx.doi.org/10.1021/ci300421n] [PMID: 23252936]
-
(2013)
J. Chem. Inf. Model
, vol.53
, Issue.2
, pp. 475-492
-
-
Zhang, L.1
Fourches, D.2
Sedykh, A.3
Zhu, H.4
Golbraikh, A.5
Ekins, S.6
Clark, J.7
Connelly, M.C.8
Sigal, M.9
Hodges, D.10
Guiguemde, A.11
Guy, R.K.12
Tropsha, A.13
-
21
-
-
84877057831
-
Multiple virtual screening approaches for finding new hepatitis C virus RNAdependent RNA polymerase inhibitors: Structure-based screens and molecular dynamics for the pursue of new poly pharmacological inhibitors
-
PMID: 23282180
-
Elhefnawi, M.; ElGamacy, M.; Fares, M. Multiple virtual screening approaches for finding new hepatitis C virus RNAdependent RNA polymerase inhibitors: Structure-based screens and molecular dynamics for the pursue of new poly pharmacological inhibitors. BMC Bioinformatics, 2012, 13(Suppl. 17), S5. [http://dx.doi.org/10.1186/1471-2105-13-S17-S5] [PMID: 23282180]
-
(2012)
BMC Bioinformatics
, vol.13
, pp. S5
-
-
Elhefnawi, M.1
ElGamacy, M.2
Fares, M.3
-
22
-
-
84896874963
-
Identification of levothyroxine antichagasic activity through computer-aided drug repurposing
-
Bellera, C.L. Balcazar. D. E.; Alberca, L.; Labriola, C. A.; Talevi, A.; Carrillo, C. Identification of levothyroxine antichagasic activity through computer-aided drug repurposing. ScientificWorldJournal, 2014, 2014, 1-10. [http://dx.doi.org/10.1155/2014/279618]
-
(2014)
ScientificWorldJournal
, vol.2014
, pp. 1-10
-
-
Bellera, C.L.1
Balcazar, D.E.2
Alberca, L.3
Labriola, C.A.4
Talevi, A.5
Carrillo, C.6
-
23
-
-
84894620370
-
Docking studies in target proteins involved in antibacterial action mechanisms: Extending the knowledge on standard antibiotics to antimicrobial mushroom compounds
-
PMID: 24481116
-
Alves, M.J.; Froufe, H.J.; Costa, A.F.; Santos, A.F.; Oliveira, L.G.; Osorio, S.R.; Abreu, R.M.; Pintado, M.; Ferreira, I.C. Docking studies in target proteins involved in antibacterial action mechanisms: Extending the knowledge on standard antibiotics to antimicrobial mushroom compounds. Mole-cules, 2014, 19(2), 1672-1684. [http://dx.doi.org/10.3390/molecules19021672] [PMID: 24481116]
-
(2014)
Mole-cules
, vol.19
, Issue.2
, pp. 1672-1684
-
-
Alves, M.J.1
Froufe, H.J.2
Costa, A.F.3
Santos, A.F.4
Oliveira, L.G.5
Osorio, S.R.6
Abreu, R.M.7
Pintado, M.8
Ferreira, I.C.9
-
24
-
-
84996484322
-
Silico analysis of Escherichia coli polyphosphate kinase (PPK) as a novel antimicrobial drug target and its high throughput virtual screening against PubChem library
-
PMID: 23861568
-
Saha, S.B.; Verma, V. in Silico analysis of Escherichia coli polyphosphate kinase (PPK) as a novel antimicrobial drug target and its high throughput virtual screening against PubChem library. Bioinformation, 2013, 9(10), 518-523. [http://dx.doi.org/10.6026/97320630009518] [PMID: 23861568]
-
(2013)
Bioinformation
, vol.9
, Issue.10
, pp. 518-523
-
-
Saha, S.B.1
Verma, V.2
-
25
-
-
84880063851
-
Silico screening on the three-dimensional model of the Plasmodium vivax SUB1 protease leads to the validation of a novel antiparasite compound
-
PMID: 23653352
-
Bouillon, A.; Giganti, D.; Benedet, C.; Gorgette, O.; Petres, S.; Crublet, E.; Girard-Blanc, C.; Witkowski, B.; Menard, D.; Nilges, M.; Mercereau-Puijalon, O.; Stoven, V.; Barale, J.C. In Silico screening on the three-dimensional model of the Plasmodium vivax SUB1 protease leads to the validation of a novel antiparasite compound. J. Biol. Chem., 2013, 288(25), 18561-18573. [http://dx.doi.org/10.1074/jbc.M113.456764] [PMID: 23653352]
-
(2013)
J. Biol. Chem
, vol.288
, Issue.25
, pp. 18561-18573
-
-
Bouillon, A.1
Giganti, D.2
Benedet, C.3
Gorgette, O.4
Petres, S.5
Crublet, E.6
Girard-Blanc, C.7
Witkowski, B.8
Menard, D.9
Nilges, M.10
Mercereau-Puijalon, O.11
Stoven, V.12
Barale, J.C.13
-
26
-
-
84904325067
-
Undecaprenyl diphosphate synthase inhibitors: Antibacterial drug leads
-
PMID: 24827744
-
Sinko, W.; Wang, Y.; Zhu, W.; Zhang, Y.; Feixas, F.; Cox, C.L.; Mitchell, D.A.; Oldfield, E.; McCammon, J.A. Undecaprenyl diphosphate synthase inhibitors: Antibacterial drug leads. J. Med. Chem., 2014, 57(13), 5693-5701. [http://dx.doi.org/10.1021/jm5004649] [PMID: 24827744]
-
(2014)
J. Med. Chem
, vol.57
, Issue.13
, pp. 5693-5701
-
-
Sinko, W.1
Wang, Y.2
Zhu, W.3
Zhang, Y.4
Feixas, F.5
Cox, C.L.6
Mitchell, D.A.7
Oldfield, E.8
McCammon, J.A.9
-
27
-
-
84888115175
-
Identification of novel small molecules as inhibitors of hepatitis C virus by structure-based virtual screening
-
PMID: 24264035
-
Li, J.; Liu, X.; Li, S.; Wang, Y.; Zhou, N.; Luo, C.; Luo, X.; Zheng, M.; Jiang, H.; Chen, K. Identification of novel small molecules as inhibitors of hepatitis C virus by structure-based virtual screening. Int. J. Mol. Sci., 2013, 14(11), 22845-22856. [http://dx.doi.org/10.3390/ijms141122845] [PMID: 24264035]
-
(2013)
Int. J. Mol. Sci
, vol.14
, Issue.11
, pp. 22845-22856
-
-
Li, J.1
Liu, X.2
Li, S.3
Wang, Y.4
Zhou, N.5
Luo, C.6
Luo, X.7
Zheng, M.8
Jiang, H.9
Chen, K.10
-
28
-
-
84884838622
-
Molecular dynamic simulation and inhibitor prediction of cysteine synthase structure model as potential drug target for trichomoniasis
-
Singh, S.; Sablok, G.; Farmer, R.; Singh, A.K.; Gautan, B.; Kumar, S. Molecular dynamic simulation and inhibitor prediction of cysteine synthase structure model as potential drug target for trichomoniasis. BioMed Res. Int., 2013, 2013, 1-16.
-
(2013)
BioMed Res. Int
, vol.2013
, pp. 1-16
-
-
Singh, S.1
Sablok, G.2
Farmer, R.3
Singh, A.K.4
Gautan, B.5
Kumar, S.6
-
29
-
-
84883525043
-
Experimentally Validated Novel Inhibitors of Heli-cobacter pylory Phosphopantetheine Adenylyltransferase Discovered by Virtual High-Throughput Screening
-
Cheng, C.S.; Jia, K.F.; Chen, T.; Chang, S.Y.; Lin, M.S.; Yin, H.S. Experimentally Validated Novel Inhibitors of Heli-cobacter pylory Phosphopantetheine Adenylyltransferase Discovered by Virtual High-Throughput Screening. PLoS One, 2013, 8, 1-11.
-
(2013)
PLoS One
, vol.8
, pp. 1-11
-
-
Cheng, C.S.1
Jia, K.F.2
Chen, T.3
Chang, S.Y.4
Lin, M.S.5
Yin, H.S.6
-
30
-
-
84923872765
-
Integrated in vitro-in silico screening strategy for the discovery of antibacterial compounds
-
PMID: 25710544
-
Nybond, S.; Ghemtio, L.; Nawrot, D.A.; Karp, M.; Xhaard, H.; Tammela, P. Integrated in vitro-in silico screening strategy for the discovery of antibacterial compounds. Assay Drug Dev. Technol., 2015, 13(1), 25-33. [http://dx.doi.org/10.1089/adt.2014.625] [PMID: 25710544]
-
(2015)
Assay Drug Dev. Technol
, vol.13
, Issue.1
, pp. 25-33
-
-
Nybond, S.1
Ghemtio, L.2
Nawrot, D.A.3
Karp, M.4
Xhaard, H.5
Tammela, P.6
-
31
-
-
80051591469
-
Comparative docking and CoMFA analysis of curcumine derivatives as HIV-1 integrase inhibitors
-
PMID: 21327540
-
Gupta, P.; Garg, P.; Roy, N. Comparative docking and CoMFA analysis of curcumine derivatives as HIV-1 integrase inhibitors. Mol. Divers., 2011, 15(3), 733-750. [http://dx.doi.org/10.1007/s11030-011-9304-7] [PMID: 21327540]
-
(2011)
Mol. Divers
, vol.15
, Issue.3
, pp. 733-750
-
-
Gupta, P.1
Garg, P.2
Roy, N.3
-
32
-
-
84931864674
-
Protein recognition using synthetic smallmolecular binders toward optical protein sensing in vitro and in live cells
-
PMID: 25805520
-
Kubota, R.; Hamachi, I. Protein recognition using synthetic smallmolecular binders toward optical protein sensing in vitro and in live cells. Chem. Soc. Rev., 2015, 44(13), 4454-4471. [http://dx.doi.org/10.1039/C4CS00381K] [PMID: 25805520]
-
(2015)
Chem. Soc. Rev
, vol.44
, Issue.13
, pp. 4454-4471
-
-
Kubota, R.1
Hamachi, I.2
-
33
-
-
84934784432
-
Structure-based discovery of an immunomodulatory inhibitor of TLR1-TLR2 heterodi-merization from a natural product-like database
-
PMID: 26051605
-
Zhong, Z.; Liu, L-J.; Dong, Z-Q.; Lu, L.; Wang, M.; Leung, C-H.; Ma, D-L.; Wang, Y. Structure-based discovery of an immunomodulatory inhibitor of TLR1-TLR2 heterodi-merization from a natural product-like database. Chem. Commun. (Camb.), 2015, 51(56), 11178-11181. [http://dx.doi.org/10.1039/C5CC02728D] [PMID: 26051605]
-
(2015)
Chem. Commun. (Camb.)
, vol.51
, Issue.56
, pp. 11178-11181
-
-
Zhong, Z.1
Liu, L.-J.2
Dong, Z.-Q.3
Lu, L.4
Wang, M.5
Leung, C.-H.6
Ma, D.-L.7
Wang, Y.8
-
34
-
-
84904016052
-
Macrolide antibiotics allosterically predispose the ribosome for translation arrest
-
PMID: 24961372
-
Sothiselvam, S.; Liu, B.; Han, W.; Ramu, H.; Klepacki, D.; Atkinson, G.C.; Brauer, A.; Remm, M.; Tenson, T.; Schulten, K.; Vazquez-Laslop, N.; Mankin, A.S. Macrolide antibiotics allosterically predispose the ribosome for translation arrest. Proc. Natl. Acad. Sci. USA, 2014, 111(27), 9804-9809. [http://dx.doi.org/10.1073/pnas.1403586111] [PMID: 24961372]
-
(2014)
Proc. Natl. Acad. Sci. USA
, vol.111
, Issue.27
, pp. 9804-9809
-
-
Sothiselvam, S.1
Liu, B.2
Han, W.3
Ramu, H.4
Klepacki, D.5
Atkinson, G.C.6
Brauer, A.7
Remm, M.8
Tenson, T.9
Schulten, K.10
Vazquez-Laslop, N.11
Mankin, A.S.12
-
35
-
-
84908413083
-
Quercetin 3-O-rutinoside mediated inhibition of PBP2a: Computational and experimental evidence to its anti-MRSA activity
-
PMID: 25286279
-
Rani, N.; Vijayakumar, S.; Thanga Velan, L.P.; Arunachalam, A. Quercetin 3-O-rutinoside mediated inhibition of PBP2a: Computational and experimental evidence to its anti-MRSA activity. Mol. Biosyst., 2014, 10(12), 3229-3237. [http://dx.doi.org/10.1039/C4MB00319E] [PMID: 25286279]
-
(2014)
Mol. Biosyst
, vol.10
, Issue.12
, pp. 3229-3237
-
-
Rani, N.1
Vijayakumar, S.2
Thanga Velan, L.P.3
Arunachalam, A.4
-
36
-
-
84884574310
-
In Silico and In Vivo anti-malarial studies of 18ß glycyrrhetinic acid from glycyrrhiza glabra
-
Kalani, K.; Agarwal, J.; Alam, S.; Khan, F.; Pal, A.; Srivas-tava, S.K. In Silico and In Vivo anti-malarial studies of 18ß glycyrrhetinic acid from glycyrrhiza glabra. PLoS One, 2013, 8, 1-11. [http://dx.doi.org/10.1371/journal.pone.0074761]
-
(2013)
PLoS One
, vol.8
, pp. 1-11
-
-
Kalani, K.1
Agarwal, J.2
Alam, S.3
Khan, F.4
Pal, A.5
Srivas-Tava, S.K.6
-
37
-
-
84907601783
-
Identification of potential drug targets by subtractive genome analysis of Bacillus anthracis A0248: An in silico approach
-
PMID: 25254941
-
Rahman, A.; Noore, S.; Hasan, A.; Ullah, R.; Rahman, H.; Hossain, A.; Ali, Y.; Islam, S. Identification of potential drug targets by subtractive genome analysis of Bacillus anthracis A0248: An in silico approach. Comput. Biol. Chem., 2014, 52, 66-72. [http://dx.doi.org/10.1016/j.compbiolchem.2014.09.005] [PMID: 25254941]
-
(2014)
Comput. Biol. Chem
, vol.52
, pp. 66-72
-
-
Rahman, A.1
Noore, S.2
Hasan, A.3
Ullah, R.4
Rahman, H.5
Hossain, A.6
Ali, Y.7
Islam, S.8
-
38
-
-
84901229334
-
Molecular modeling on streptolysin-O of multidrug resistant Streptococcus pyogenes and computer aided screening and in vitro assay for novel herbal inhibitors
-
PMID: 24694051
-
Skariyachan, S.; Narayan, N.S.; Aggimath, T.S.; Nagaraj, S.; Reddy, M.S.; Narayanappa, R. Molecular modeling on streptolysin-O of multidrug resistant Streptococcus pyogenes and computer aided screening and in vitro assay for novel herbal inhibitors. Curr. Comput. Aided. Drug. Des, 2014, 10(1), 59-74. [http://dx.doi.org/10.2174/1573409910666140401103910] [PMID: 24694051]
-
(2014)
Curr. Comput. Aided. Drug. Des
, vol.10
, Issue.1
, pp. 59-74
-
-
Skariyachan, S.1
Narayan, N.S.2
Aggimath, T.S.3
Nagaraj, S.4
Reddy, M.S.5
Narayanappa, R.6
-
39
-
-
84921818321
-
Targeting a cluster of arginine residues of neuraminidase to avoid oseltamivir resistance in influenza A (H1N1): A theoretical study
-
PMID: 25605596
-
Gema, L.R.; Tolentino-Lopez, L.E.; Martinez-Ramos, F.; Padilla- Martinez, I.; Garcia-Machorro, J.; Correa-Basurto, J. Targeting a cluster of arginine residues of neuraminidase to avoid oseltamivir resistance in influenza A (H1N1): A theoretical study. J. Mol. Model., 2015, 21(1), 2525. [http://dx.doi.org/10.1007/s00894-014-2525-9] [PMID: 25605596]
-
(2015)
J. Mol. Model
, vol.21
, Issue.1
, pp. 2525
-
-
Gema, L.R.1
Tolentino-Lopez, L.E.2
Martinez-Ramos, F.3
Padilla-Martinez, I.4
Garcia-Machorro, J.5
Correa-Basurto, J.6
-
40
-
-
84927158464
-
In vitro antiamoebic activity evaluation and docking studies of metronidazole-triazole hybrids
-
PMID: 25146853
-
Negi, B.; Raj, K.K.; Siddiqui, S.M.; Ramachandran, D.; Azam, A.; Rawat, D.S. In vitro antiamoebic activity evaluation and docking studies of metronidazole-triazole hybrids. ChemMedChem, 2014, 9(11), 2439-2444. [http://dx.doi.org/10.1002/cmdc.201402240] [PMID: 25146853]
-
(2014)
ChemMedChem
, vol.9
, Issue.11
, pp. 2439-2444
-
-
Negi, B.1
Raj, K.K.2
Siddiqui, S.M.3
Ramachandran, D.4
Azam, A.5
Rawat, D.S.6
-
41
-
-
84892596344
-
MDWiZ: A platform for the automated translation of molecular dynamics simulations
-
PMID: 24434017
-
Rusu, V.H.; Horta, V.A.; Horta, B.A.; Lins, R.D.; Baron, R. MDWiZ: A platform for the automated translation of molecular dynamics simulations. J. Mol. Graph. Model., 2014, 48, 80-86. [http://dx.doi.org/10.1016/j.jmgm.2013.12.006] [PMID: 24434017]
-
(2014)
J. Mol. Graph. Model
, vol.48
, pp. 80-86
-
-
Rusu, V.H.1
Horta, V.A.2
Horta, B.A.3
Lins, R.D.4
Baron, R.5
-
42
-
-
77649183663
-
A dynamic model of HIV integrase inhibition and drug resistance
-
PMID: 20096702
-
Perryman, A.L.; Forli, S.; Morris, G.M.; Burt, C.; Cheng, Y.; Palmer, M.J.; Whitby, K.; McCammon, J.A.; Phillips, C.; Olson, A.J. A dynamic model of HIV integrase inhibition and drug resistance. J. Mol. Biol., 2010, 397(2), 600-615. [http://dx.doi.org/10.1016/j.jmb.2010.01.033] [PMID: 20096702]
-
(2010)
J. Mol. Biol
, vol.397
, Issue.2
, pp. 600-615
-
-
Perryman, A.L.1
Forli, S.2
Morris, G.M.3
Burt, C.4
Cheng, Y.5
Palmer, M.J.6
Whitby, K.7
McCammon, J.A.8
Phillips, C.9
Olson, A.J.10
-
43
-
-
3042668215
-
Improved prediction of HIV-1 protease-inhibitor binding energies by molecular dynamics simulations
-
PMID: 12675950
-
Jenwitheesuk, E.; Samudrala, R. Improved prediction of HIV-1 protease-inhibitor binding energies by molecular dynamics simulations. BMC Struct. Biol., 2003, 3, 2-10. [http://dx.doi.org/10.1186/1472-6807-3-2] [PMID: 12675950]
-
(2003)
BMC Struct. Biol
, vol.3
, pp. 2-10
-
-
Jenwitheesuk, E.1
Samudrala, R.2
-
44
-
-
84900302970
-
New insights into the in silico prediction of HIV protease resistance to nelfinavir
-
PMID: 24498124
-
Antunes, D.A.; Rigo, M.M.; Sinigaglia, M.; de Medeiros, R.M.; Junqueira, D.M.; Almeida, S.E.; Vieira, G.F. New insights into the in silico prediction of HIV protease resistance to nelfinavir. PLoS One, 2014, 9(1), e87520. [http://dx.doi.org/10.1371/journal.pone.0087520] [PMID: 24498124]
-
(2014)
PLoS One
, vol.9
, Issue.1
, pp. e87520
-
-
Antunes, D.A.1
Rigo, M.M.2
Sinigaglia, M.3
De Medeiros, R.M.4
Junqueira, D.M.5
Almeida, S.E.6
Vieira, G.F.7
-
45
-
-
84897131414
-
Molecular modeling study on the allosteric inhibition mechanism of HIV-1 integrase by LEDGF/p75 binding site inhibitors
-
PMID: 24599328
-
Xue, W.; Liu, H.; Yao, X. Molecular modeling study on the allosteric inhibition mechanism of HIV-1 integrase by LEDGF/p75 binding site inhibitors. PLoS One, 2014, 9(3), e90799. [http://dx.doi.org/10.1371/journal.pone.0090799] [PMID: 24599328]
-
(2014)
PLoS One
, vol.9
, Issue.3
, pp. e90799
-
-
Xue, W.1
Liu, H.2
Yao, X.3
-
46
-
-
84884799730
-
Discovery of Staphylococcus aureus sortase A inhibitors using virtual screening and the relaxed complex scheme
-
PMID: 23701677
-
Chan, A.H.; Wereszczynski, J.; Amer, B.R.; Yi, S.W.; Jung, M.E.; McCammon, J.A.; Clubb, R.T. Discovery of Staphylococcus aureus sortase A inhibitors using virtual screening and the relaxed complex scheme. Chem. Biol. Drug Des., 2013, 82(4), 418-428. [http://dx.doi.org/10.1111/cbdd.12167] [PMID: 23701677]
-
(2013)
Chem. Biol. Drug Des
, vol.82
, Issue.4
, pp. 418-428
-
-
Chan, A.H.1
Wereszczynski, J.2
Amer, B.R.3
Yi, S.W.4
Jung, M.E.5
McCammon, J.A.6
Clubb, R.T.7
-
47
-
-
84891749625
-
Molecular modeling, dynamics studies and virtual screening of Fructose 1, 6 biphosphate aldolase-II in community acquired- methicillin resistant Staphylococcus aureus (CA-MRSA
-
PMID: 23423142
-
Yadav, P.K.; Singh, G.; Gautam, B.; Singh, S.; Yadav, M.; Srivastav, U.; Singh, B. Molecular modeling, dynamics studies and virtual screening of Fructose 1, 6 biphosphate aldolase-II in community acquired- methicillin resistant Staphylococcus aureus (CA-MRSA). Bioinformation, 2013, 9(3), 158-164. [http://dx.doi.org/10.6026/97320630009158] [PMID: 23423142]
-
(2013)
Bioinformation
, vol.9
, Issue.3
, pp. 158-164
-
-
Yadav, P.K.1
Singh, G.2
Gautam, B.3
Singh, S.4
Yadav, M.5
Srivastav, U.6
Singh, B.7
-
48
-
-
84873533521
-
Binding sensitivity of adefovir to the polymerase from different genotypes of HBV: Molecular modeling, docking and dynamics simulation studies
-
PMID: 23202802
-
Li, J.; Du, Y.; Liu, X.; Shen, Q.C.; Huang, A.L.; Zheng, M.Y.; Luo, X.M.; Jiang, H.L. Binding sensitivity of adefovir to the polymerase from different genotypes of HBV: Molecular modeling, docking and dynamics simulation studies. Acta Pharmacol. Sin., 2013, 34(2), 319-328. [http://dx.doi.org/10.1038/aps.2012.146] [PMID: 23202802]
-
(2013)
Acta Pharmacol. Sin
, vol.34
, Issue.2
, pp. 319-328
-
-
Li, J.1
Du, Y.2
Liu, X.3
Shen, Q.C.4
Huang, A.L.5
Zheng, M.Y.6
Luo, X.M.7
Jiang, H.L.8
-
49
-
-
84886799435
-
Structural analysis of the novel influenza A (H7N9) viral neuramidase interactions whith current approved neuramidase inhibitors Oseltamivir, Zanamivir, and Peramivir in the presence of mutation R289K
-
Su, C.T.; Ouyang, X.; Kwoh, C. Structural analysis of the novel influenza A (H7N9) viral neuramidase interactions whith current approved neuramidase inhibitors Oseltamivir, Zanamivir, and Peramivir in the presence of mutation R289K. BMC Bioinformatics, 2013, 14, S7-S16. [http://dx.doi.org/10.1186/1471-2105-14-S16-S7]
-
(2013)
BMC Bioinformatics
, vol.14
, pp. S7-S16
-
-
Su, C.T.1
Ouyang, X.2
Kwoh, C.3
-
50
-
-
84895745446
-
In silico identification and evaluation of leads for the simultaneous inhibition of protease and helicase activities of HCV NS3/4A protease using complex based pharmacophore mapping and virtual screening
-
PMID: 24551230
-
Wadood, A.; Riaz, M.; Uddin, R.; Ul-Haq, Z. In silico identification and evaluation of leads for the simultaneous inhibition of protease and helicase activities of HCV NS3/4A protease using complex based pharmacophore mapping and virtual screening. PLoS One, 2014, 9(2), e89109. [http://dx.doi.org/10.1371/journal.pone.0089109] [PMID: 24551230]
-
(2014)
PLoS One
, vol.9
, Issue.2
, pp. e89109
-
-
Wadood, A.1
Riaz, M.2
Uddin, R.3
Ul-Haq, Z.4
-
51
-
-
84891607293
-
A plausible mechanism for the antimalarial activity of artemisinin: A computational approach
-
PMID: 23985481
-
Shandilya, A.; Chacko, S.; Jayaram, B.; Ghosh, I. A plausible mechanism for the antimalarial activity of artemisinin: A computational approach. Sci. Rep., 2013, 3, 2513. [http://dx.doi.org/10.1038/srep02513] [PMID: 23985481]
-
(2013)
Sci. Rep
, vol.3
, pp. 2513
-
-
Shandilya, A.1
Chacko, S.2
Jayaram, B.3
Ghosh, I.4
-
52
-
-
84858992910
-
Structural insights from binding poses of CCR2 and CCR5 with clinically important antagonists: A combined in silico study
-
PMID: 22479344
-
Kothandan, G.; Gadhe, C.G.; Cho, S.J. Structural insights from binding poses of CCR2 and CCR5 with clinically important antagonists: A combined in silico study. PLoS One, 2012, 7(3), e32864. [http://dx.doi.org/10.1371/journal.pone.0032864] [PMID: 22479344]
-
(2012)
PLoS One
, vol.7
, Issue.3
, pp. e32864
-
-
Kothandan, G.1
Gadhe, C.G.2
Cho, S.J.3
-
53
-
-
84864362936
-
Structural studies on ligand-DNA systems: A robust approach in drug design
-
PMID: 22750991
-
Kumar, S.; Pandya, P.; Pandav, K.; Gupta, S.P.; Chopra, A. Structural studies on ligand-DNA systems: A robust approach in drug design. J. Biosci., 2012, 37(3), 553-561. [http://dx.doi.org/10.1007/s12038-012-9212-8] [PMID: 22750991]
-
(2012)
J. Biosci
, vol.37
, Issue.3
, pp. 553-561
-
-
Kumar, S.1
Pandya, P.2
Pandav, K.3
Gupta, S.P.4
Chopra, A.5
-
54
-
-
54549098202
-
Antileishmanial activity mediated by apoptosis and structure-based target study of peganine hydrochloride dihydrate: An approach for rational drug design
-
PMID: 18694906
-
Misra, P.; Khaliq, T.; Dixit, A.; SenGupta, S.; Samant, M.; Kumari, S.; Kumar, A.; Kushawaha, P.K.; Majumder, H.K.; Saxena, A.K.; Narender, T.; Dube, A. Antileishmanial activity mediated by apoptosis and structure-based target study of peganine hydrochloride dihydrate: An approach for rational drug design. J. Antimicrob. Chemother., 2008, 62(5), 998-1002. [http://dx.doi.org/10.1093/jac/dkn319] [PMID: 18694906]
-
(2008)
J. Antimicrob. Chemother
, vol.62
, Issue.5
, pp. 998-1002
-
-
Misra, P.1
Khaliq, T.2
Dixit, A.3
SenGupta, S.4
Samant, M.5
Kumari, S.6
Kumar, A.7
Kushawaha, P.K.8
Majumder, H.K.9
Saxena, A.K.10
Narender, T.11
Dube, A.12
-
55
-
-
79955967681
-
Applying molecular dynamics simulations to identify rarely sampled ligandbound conformational states of undecaprenyl pyrophosphate synthase, an antibacterial target
-
PMID: 21294851
-
Sinko, W.; de Oliveira, C.; Williams, S.; Van Wynsberghe, A.; Durrant, J.D.; Cao, R.; Oldfield, E.; McCammon, J.A. Applying molecular dynamics simulations to identify rarely sampled ligandbound conformational states of undecaprenyl pyrophosphate synthase, an antibacterial target. Chem. Biol. Drug Des., 2011, 77(6), 412-420. [http://dx.doi.org/10.1111/j.1747-0285.2011.01101.x] [PMID: 21294851]
-
(2011)
Chem. Biol. Drug Des
, vol.77
, Issue.6
, pp. 412-420
-
-
Sinko, W.1
De Oliveira, C.2
Williams, S.3
Van Wynsberghe, A.4
Durrant, J.D.5
Cao, R.6
Oldfield, E.7
McCammon, J.A.8
-
56
-
-
84887150634
-
Design synthesis, antifungal activities and 3DQSAR of new N,N'-diacylhydrazines containing 2,4- dichlorophenoxy moiety
-
PMID: 24189221
-
Sun, N.B.; Shi, Y.X.; Liu, X.H.; Ma, Y.; Tan, C.X.; Weng, J.Q.; Jin, J.Z.; Li, B.J. Design, synthesis, antifungal activities and 3DQSAR of new N,N'-diacylhydrazines containing 2,4- dichlorophenoxy moiety. Int. J. Mol. Sci., 2013, 14(11), 21741-21756. [http://dx.doi.org/10.3390/ijms141121741] [PMID: 24189221]
-
(2013)
Int. J. Mol. Sci
, vol.14
, Issue.11
, pp. 21741-21756
-
-
Sun, N.B.1
Shi, Y.X.2
Liu, X.H.3
Ma, Y.4
Tan, C.X.5
Weng, J.Q.6
Jin, J.Z.7
Li, B.J.8
-
57
-
-
84899510860
-
Inhibition and biochemical characte-rization of methicillin-resistant Staphylococcus aureus shikimate dehydrogenase: An in silico and kinetic study
-
PMID: 24727420
-
Avitia-Dominguez, C.; Sierra-Campos, E.; Salas-Pacheco, J.M.; Najera, H.; Rojo-Dominguez, A.; Cisneros-Martinez, J.; Tellez- Valencia, A. Inhibition and biochemical characte-rization of methicillin-resistant Staphylococcus aureus shikimate dehydrogenase: An in silico and kinetic study. Molecules, 2014, 19(4), 4491-4509. [http://dx.doi.org/10.3390/molecules19044491] [PMID: 24727420]
-
(2014)
Molecules
, vol.19
, Issue.4
, pp. 4491-4509
-
-
Avitia-Dominguez, C.1
Sierra-Campos, E.2
Salas-Pacheco, J.M.3
Najera, H.4
Rojo-Dominguez, A.5
Cisneros-Martinez, J.6
Tellez-Valencia, A.7
-
58
-
-
84896718708
-
Recent advances in multidimensional QSAR (4D-6D): A critical review
-
PMID: 24195665
-
Damale, M.G.; Harke, S.N.; Kalam Khan, F.A.; Shinde, D.B.; Sangshetti, J.N. Recent advances in multidimensional QSAR (4D-6D): A critical review. Mini Rev. Med. Chem., 2014, 14(1), 35-55. [http://dx.doi.org/10.2174/13895575113136660104] [PMID: 24195665]
-
(2014)
Mini Rev. Med. Chem
, vol.14
, Issue.1
, pp. 35-55
-
-
Damale, M.G.1
Harke, S.N.2
Kalam Khan, F.A.3
Shinde, D.B.4
Sangshetti, J.N.5
-
59
-
-
84945927166
-
Structural insights into mode of actions of novel natural Mycobacterium protein tyrosine phosphatase B inhibitors
-
PMID: 24564493
-
Dhanjal, J.K.; Grover, S.; Sharma, S.; Singh, A.; Grover, A. Structural insights into mode of actions of novel natural Mycobacterium protein tyrosine phosphatase B inhibitors. BMC Genomics, 2014, 15(Suppl. 1), S3. [http://dx.doi.org/10.1186/1471-2164-15-S1-S3] [PMID: 24564493]
-
(2014)
BMC Genomics
, vol.15
, pp. S3
-
-
Dhanjal, J.K.1
Grover, S.2
Sharma, S.3
Singh, A.4
Grover, A.5
-
60
-
-
84935825896
-
1,3,4- oxadiazole derivatives: Synthesis, characterization, antimic-robial potential, and computational studies
-
PMID: 25147788
-
Bala, S.; Kamboj, S.; Kajal, A.; Saini, V.; Prasad, D.N. 1,3,4- oxadiazole derivatives: Synthesis, characterization, antimic-robial potential, and computational studies. BioMed Res. Int., 2014, 2014, 172791. [http://dx.doi.org/10.1155/2014/172791] [PMID: 25147788]
-
(2014)
BioMed Res. Int
, vol.2014
, pp. 172791
-
-
Bala, S.1
Kamboj, S.2
Kajal, A.3
Saini, V.4
Prasad, D.N.5
-
61
-
-
84893865554
-
Design synthesis, characterization, and computational studies on benzamide substituted Mannich bases as novel, potential antibacterial agents
-
PMID: 24574915
-
Bala, S.; Sharma, N.; Kajal, A.; Kamboj, S. Design, synthesis, characterization, and computational studies on benzamide substituted Mannich bases as novel, potential antibacterial agents. ScientificWorldJournal, 2014, 2014, 732141. [http://dx.doi.org/10.1155/2014/732141] [PMID: 24574915]
-
(2014)
ScientificWorldJournal
, vol.2014
, pp. 732141
-
-
Bala, S.1
Sharma, N.2
Kajal, A.3
Kamboj, S.4
-
62
-
-
84893106382
-
A SAR and QSAR study of new artemisinin compounds with antimalarial activity
-
PMID: 24381053
-
Santos, C.B.; Vieira, J.B.; Lobato, C.C.; Hage-Melim, L.I.; Souto, R.N.; Lima, C.S.; Costa, E.V.; Brasil, D.S.; Macedo, W.J.; Carvalho, J.C. A SAR and QSAR study of new artemisinin compounds with antimalarial activity. Molecules, 2013, 19(1), 367-399. [http://dx.doi.org/10.3390/molecules19010367] [PMID: 24381053]
-
(2013)
Molecules
, vol.19
, Issue.1
, pp. 367-399
-
-
Santos, C.B.1
Vieira, J.B.2
Lobato, C.C.3
Hage-Melim, L.I.4
Souto, R.N.5
Lima, C.S.6
Costa, E.V.7
Brasil, D.S.8
Macedo, W.J.9
Carvalho, J.C.10
-
63
-
-
84899563211
-
Integrated computational tools for identification of CCR5 antagonists as potential HIV-1 entry inhibitors: Homology modeling, virtual screening, molecular dynamics simulations and 3D QSAR analysis
-
PMID: 24762964
-
Moonsamy, S.; Dash, R.C.; Soliman, M.E. Integrated computational tools for identification of CCR5 antagonists as potential HIV-1 entry inhibitors: Homology modeling, virtual screening, molecular dynamics simulations and 3D QSAR analysis. Molecules, 2014, 19(4), 5243-5265. [http://dx.doi.org/10.3390/molecules19045243] [PMID: 24762964]
-
(2014)
Molecules
, vol.19
, Issue.4
, pp. 5243-5265
-
-
Moonsamy, S.1
Dash, R.C.2
Soliman, M.E.3
-
64
-
-
30444447503
-
Anthrax lethal factor protease inhibitors: Synthesis, SAR, and structure-based 3D QSAR studies
-
PMID: 16392787
-
Johnson, S.L.; Jung, D.; Forino, M.; Chen, Y.; Satterthwait, A.; Rozanov, D.V.; Strongin, A.Y.; Pellecchia, M. Anthrax lethal factor protease inhibitors: Synthesis, SAR, and structure-based 3D QSAR studies. J. Med. Chem., 2006, 49(1), 27-30. [http://dx.doi.org/10.1021/jm050892j] [PMID: 16392787]
-
(2006)
J. Med. Chem
, vol.49
, Issue.1
, pp. 27-30
-
-
Johnson, S.L.1
Jung, D.2
Forino, M.3
Chen, Y.4
Satterthwait, A.5
Rozanov, D.V.6
Strongin, A.Y.7
Pellecchia, M.8
-
65
-
-
84896343543
-
Structureactivity relationships of 3,3'-phenylmethylene-bis-4-hydroxycoumarins: Selective and potent inhibitors of gram-positive bacteria
-
PMID: 24459419
-
Petnapapun, K.; Chavasiri, W.; Sompornpisut, P. Structureactivity relationships of 3,3'-phenylmethylene-bis-4-hydroxycoumarins: Selective and potent inhibitors of gram-positive bacteria. ScientificWorldJournal, 2013, 2013, 178649. [http://dx.doi.org/10.1155/2013/178649] [PMID: 24459419]
-
(2013)
ScientificWorldJournal
, vol.2013
, pp. 178649
-
-
Petnapapun, K.1
Chavasiri, W.2
Sompornpisut, P.3
-
66
-
-
84891883741
-
Cytotoxicity and sructure-activity relationships of naphthyridine derivatives in human cervical cancer, leukemia, and prostate cancer
-
Hwang, Y.J.; Chung, M.L.; Sohn, U.D.; Im, C. Cytotoxicity and sructure-activity relationships of naphthyridine derivatives in human cervical cancer, leukemia, and prostate cancer. Korean J. Physiol. Pharmacol.,, 2013, 17, 517-523.
-
(2013)
Korean J. Physiol. Pharmacol
, vol.17
, pp. 517-523
-
-
Hwang, Y.J.1
Chung, M.L.2
Sohn, U.D.3
Im, C.4
-
67
-
-
84919930707
-
Synthesis, antibacterial, antioxidant activity and QSAR studies of novel 2- Arylidenehydrazinyl-4-arylthiazole analogues
-
PMID: 25450634
-
Alam, M.S.; Ahmed, J.U.; Lee, D.U. Synthesis, antibacterial, antioxidant activity and QSAR studies of novel 2- Arylidenehydrazinyl-4-arylthiazole analogues. Chem. Pharm. Bull. (Tokyo), 2014, 62(12), 1259-1268. [http://dx.doi.org/10.1248/cpb.c14-00616] [PMID: 25450634]
-
(2014)
Chem. Pharm. Bull. (Tokyo)
, vol.62
, Issue.12
, pp. 1259-1268
-
-
Alam, M.S.1
Ahmed, J.U.2
Lee, D.U.3
-
68
-
-
84888616762
-
3D-QSAR and cell wall permeability of antitubercular nitroimidazoles against
-
PMID: 24217328
-
Lee, S.H.; Choi, M.; Kim, P.; Myung, P.K. 3D-QSAR and cell wall permeability of antitubercular nitroimidazoles against Mycobacterium tuberculosis. Molecules, 2013, 18(11), 13870-13885. [http://dx.doi.org/10.3390/molecules181113870] [PMID: 24217328]
-
(2013)
Mycobacterium tuberculosis. Molecules
, vol.18
, Issue.11
, pp. 13870-13885
-
-
Lee, S.H.1
Choi, M.2
Kim, P.3
Myung, P.K.4
-
69
-
-
84896740244
-
A chemoin-formatics approach to the discovery of lead-like molecules from marine and microbial sources en route to antitumor and antibiotic drugs
-
PMID: 24473174
-
Pereira, F.; Latino, D.A.; Gaudencio, S.P. A chemoin-formatics approach to the discovery of lead-like molecules from marine and microbial sources en route to antitumor and antibiotic drugs. Mar. Drugs, 2014, 12(2), 757-778. [http://dx.doi.org/10.3390/md12020757] [PMID: 24473174]
-
(2014)
Mar. Drugs
, vol.12
, Issue.2
, pp. 757-778
-
-
Pereira, F.1
Latino, D.A.2
Gaudencio, S.P.3
-
70
-
-
84863707698
-
A ligand-based approach for the in silico discovery of multi-target inhibitors for proteins associated with HIV infection
-
PMID: 22688327
-
Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M.N. A ligand-based approach for the in silico discovery of multi-target inhibitors for proteins associated with HIV infection. Mol. Biosyst., 2012, 8(8), 2188-2196. [http://dx.doi.org/10.1039/c2mb25093d] [PMID: 22688327]
-
(2012)
Mol. Biosyst
, vol.8
, Issue.8
, pp. 2188-2196
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.N.4
-
71
-
-
80051566363
-
First computational chemistry multi-target model for anti-Alzheimer, anti-parasitic, anti-fungi, and anti-bacterial activity of GSK-3 inhibitors in vitro, in vivo, and in different cellular lines
-
Garcia, I.; Fall, Y.; Gomez, G.; Gonzalez-Diaz, H. First computational chemistry multi-target model for anti-Alzheimer, anti-parasitic, anti-fungi, and anti-bacterial activity of GSK-3 inhibitors in vitro, in vivo, and in different cellular lines. Mol. Divers., 2011, 15, 561-567.
-
(2011)
Mol. Divers
, vol.15
, pp. 561-567
-
-
Garcia, I.1
Fall, Y.2
Gomez, G.3
Gonzalez-Diaz, H.4
-
72
-
-
77649235082
-
Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species
-
PMID: 20185316
-
Prado-Prado, F.J.; Garcia-Mera, X.; Gonzalez-Diaz, H.; Gonzalez- Diaz, H. Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species. Bioorg. Med. Chem., 2010, 18(6), 2225-2231. [http://dx.doi.org/10.1016/j.bmc.2010.01.068] [PMID: 20185316]
-
(2010)
Bioorg. Med. Chem
, vol.18
, Issue.6
, pp. 2225-2231
-
-
Prado-Prado, F.J.1
Garcia-Mera, X.2
Gonzalez-Diaz, H.3
Gonzalez-Diaz, H.4
-
73
-
-
72449159729
-
Unified QSAR & network-based computational chemistry approach to antimicrobials. II. Multiple distance and triadic census analysis of antiparasitic drugs complex networks
-
PMID: 19421992
-
Prado-Prado, F.J.; Ubeira, F.M.; Borges, F.; Gonzalez-Diaz, H. Unified QSAR & network-based computational chemistry approach to antimicrobials. II. Multiple distance and triadic census analysis of antiparasitic drugs complex networks. J. Comput. Chem., 2010, 31(1), 164-173. [http://dx.doi.org/10.1002/jcc.21292] [PMID: 19421992]
-
(2010)
J. Comput. Chem
, vol.31
, Issue.1
, pp. 164-173
-
-
Prado-Prado, F.J.1
Ubeira, F.M.2
Borges, F.3
Gonzalez-Diaz, H.4
-
74
-
-
84874161667
-
New insights toward the discovery of antibacterial agents: Multi-tasking QSBER model for the simultaneous prediction of anti-tuberculosis activity and toxicological profiles of drugs
-
PMID: 23376211
-
Speck-Planche, A.; Kleandrova, V.V.; Cordeiro, M.N. New insights toward the discovery of antibacterial agents: Multi-tasking QSBER model for the simultaneous prediction of anti-tuberculosis activity and toxicological profiles of drugs. Eur. J. Pharm. Sci., 2013, 48(4-5), 812-818. [http://dx.doi.org/10.1016/j.ejps.2013.01.011] [PMID: 23376211]
-
(2013)
Eur. J. Pharm. Sci
, vol.48
, Issue.4-5
, pp. 812-818
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Cordeiro, M.N.3
-
75
-
-
84876671465
-
Chemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals
-
PMID: 23582445
-
Speck-Planche, A.; Kleandrova, V.V.; Cordeiro, M.N. Chemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals. Bioorg. Med. Chem., 2013, 21(10), 2727-2732. [http://dx.doi.org/10.1016/j.bmc.2013.03.015] [PMID: 23582445]
-
(2013)
Bioorg. Med. Chem
, vol.21
, Issue.10
, pp. 2727-2732
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Cordeiro, M.N.3
-
76
-
-
84893867108
-
Simultaneous virtual prediction of anti-Escherichia coli activities and ADMET profiles: A chemoinformatic complementary approach for high-throughput screening
-
PMID: 24383958
-
Speck-Planche, A.; Cordeiro, M.N. Simultaneous virtual prediction of anti-Escherichia coli activities and ADMET profiles: A chemoinformatic complementary approach for high-throughput screening. ACS Comb. Sci., 2014, 16(2), 78-84. [http://dx.doi.org/10.1021/co400115s] [PMID: 24383958]
-
(2014)
ACS Comb. Sci
, vol.16
, Issue.2
, pp. 78-84
-
-
Speck-Planche, A.1
Cordeiro, M.N.2
|