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Volumn 21, Issue 11, 2012, Pages 3835-3847

Molecular modeling studies of some substituted chalcone derivatives as cysteine protease inhibitors

Author keywords

Antimalarial; Chalcone; KNN MFA; QSAR; VLife MDS

Indexed keywords

CHALCONE DERIVATIVE; CYSTEINE PROTEINASE; FALCIPAIN 2;

EID: 84871456197     PISSN: 10542523     EISSN: 15548120     Source Type: Journal    
DOI: 10.1007/s00044-011-9900-1     Document Type: Article
Times cited : (13)

References (31)
  • 1
    • 33244481088 scopus 로고    scopus 로고
    • Three-dimensional qsar using the k-nearest neighbor method and its interpretation
    • Ajmani S, Jadhav K, Kulkarni SA (2006) Three-dimensional QSAR using the k-nearest neighbor method and its interpretation. J Chem Inf Model 46:24-31
    • (2006) J Chem Inf Model , vol.46 , pp. 24-31
    • Ajmani, S.1    Jadhav, K.2    Kulkarni, S.A.3
  • 2
    • 66149095480 scopus 로고    scopus 로고
    • Group-based qsar (gqsar): Mitigating interpretation challenges in qsar
    • Ajmani S, Jadhav K, Kulkarni SA (2009) Group-based QSAR (GQSAR): mitigating interpretation challenges in QSAR. QSAR Comb Sci 28:36-41
    • (2009) QSAR Comb Sci , vol.28 , pp. 36-41
    • Ajmani, S.1    Jadhav, K.2    Kulkarni, S.A.3
  • 3
    • 76749138473 scopus 로고    scopus 로고
    • A comprehensive structure-Activity analysis of protein kinase b-Alpha (akt1) inhibitors
    • Ajmani S, Agrawal A, Kulkarni SA (2010) A comprehensive structure-Activity analysis of protein kinase B-Alpha (Akt1) inhibitors. J Mol Graph Model 28:683-694
    • (2010) J Mol Graph Model , vol.28 , pp. 683-694
    • Ajmani, S.1    Agrawal, A.2    Kulkarni, S.A.3
  • 4
    • 0036025430 scopus 로고    scopus 로고
    • An alignment-independent versatile structure descriptor for qsar and qspr based on the distribution of molecular features
    • Baumann K (2002) An alignment-independent versatile structure descriptor for QSAR and QSPR based on the distribution of molecular features. J Chem Inf Comput Sci 42:26-35
    • (2002) J Chem Inf Comput Sci , vol.42 , pp. 26-35
    • Baumann, K.1
  • 5
    • 0028357495 scopus 로고
    • Licochalcone a, a new antimalarial agent, inhibits in vitro growth of the human malaria parasite plasmodium falciparum and protects mice from p. Yoelii infection
    • Chen M, Theander TG, Christensen SB, Hviid L, Zhai L, Kharazmi A (1994) Licochalcone A, a new antimalarial agent, inhibits in vitro growth of the human malaria parasite Plasmodium falciparum and protects mice from P. yoelii infection. Antimicrob Agents Chemother 38:1470-1475
    • (1994) Antimicrob Agents Chemother , vol.38 , pp. 1470-1475
    • Chen, M.1    Theander, T.G.2    Christensen, S.B.3    Hviid, L.4    Zhai, L.5    Kharazmi, A.6
  • 6
    • 84988115618 scopus 로고
    • Validation of the general purpose tripose 5.2 force field
    • Clark M, Cramer RD III, Van ON (1989) Validation of the general purpose Tripose 5.2 Force Field. J Comput Chem 10:982-1012
    • (1989) J Comput Chem , vol.10 , pp. 982-1012
    • Clark, M.1    Cramer III, R.D.2    Van, O.N.3
  • 8
    • 49149147973 scopus 로고
    • Iterative partial equalization of orbital electronegativity-A rapid access to atomic charges
    • Gasteiger J, Marsili M (1980) Iterative partial equalization of orbital electronegativity-A rapid access to atomic charges. Tetrahedron 36:3219-3228
    • (1980) Tetrahedron , vol.36 , pp. 3219-3228
    • Gasteiger, J.1    Marsili, M.2
  • 9
    • 70450205031 scopus 로고    scopus 로고
    • Qsar modeling for quinoxaline derivatives using genetic algorithm and simulated annealing based feature selection
    • Ghosh P, Bagchi MC (2009) QSAR modeling for quinoxaline derivatives using genetic algorithm and simulated annealing based feature selection. Curr Med Chem 16:4032-4048
    • (2009) Curr Med Chem , vol.16 , pp. 4032-4048
    • Ghosh, P.1    Bagchi, M.C.2
  • 11
    • 0036589313 scopus 로고    scopus 로고
    • Predictive qsar modeling based on diversity sampling of experimental datasets for the training and test set selection
    • GLIDE Molecular Docking Tool Of Schrodinger Inc. Version 5.0 New York USA
    • GLIDE, Molecular Docking Tool of Schrodinger Inc., version 5.0, New York, USA Golbraikh A, Tropsha A (2002) Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection. J Comput-Aided Mol Des 16:357-369
    • (2002) J Comput-Aided Mol Des , vol.16 , pp. 357-369
    • Golbraikh, A.1    Tropsha, A.2
  • 12
    • 0037208307 scopus 로고    scopus 로고
    • Qsar modeling using chirality descriptors derived from molecular topology
    • Golbraikh A, Tropsha A (2003) QSAR modeling using chirality descriptors derived from molecular topology. J Chem Inf Comput Sci 43:144-154
    • (2003) J Chem Inf Comput Sci , vol.43 , pp. 144-154
    • Golbraikh, A.1    Tropsha, A.2
  • 14
    • 33745561205 scopus 로고    scopus 로고
    • An introduction to variable and feature selection
    • Guyon I, Elisseeff A (2003) An introduction to variable and feature selection. J Mach Learn Res 3:1157-1182
    • (2003) J Mach Learn Res , vol.3 , pp. 1157-1182
    • Guyon, I.1    Elisseeff, A.2
  • 15
    • 0011143599 scopus 로고    scopus 로고
    • Merck molecular force field. Iii. Molecular geometries and vibrational frequencies for mmff94
    • Halgren TA (1996) Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94. J Comput Chem 17:553-586
    • (1996) J Comput Chem , vol.17 , pp. 553-586
    • Halgren, T.A.1
  • 16
    • 0032871360 scopus 로고    scopus 로고
    • Ga strategy for variable selection in qsar studies: Enhancement of comparative molecular binding energy analysis by ga-based pls method
    • Hasegawa K, Kimura T, Funatsu K (1999) GA strategy for variable selection in QSAR studies: enhancement of comparative molecular binding energy analysis by GA-based PLS method. Quant Struct Act Relat 18:262-272
    • (1999) Quant Struct Act Relat , vol.18 , pp. 262-272
    • Hasegawa, K.1    Kimura, T.2    Funatsu, K.3
  • 18
    • 0035913529 scopus 로고    scopus 로고
    • Evaluation and reparameterization of the opls-Aa force field for proteins via comparison with accurate quantum chemical calculations on peptides
    • Kaminski GA, Friesner RA, Tirado-Rives J, Jorgensen WL (2001) Evaluation and reparameterization of the OPLS-AA force field for proteins via comparison with accurate Quantum chemical calculations on peptides. J Phys Chem B 105(28):6474-6487
    • (2001) J Phys Chem B , vol.105 , Issue.28 , pp. 6474-6487
    • Kaminski, G.A.1    Friesner, R.A.2    Tirado-Rives, J.3    Jorgensen, W.L.4
  • 19
    • 61449267734 scopus 로고    scopus 로고
    • Structures of falcipain-2 and falcipain-3 bound to small molecule inhibitors: Implications for substrate specificity
    • Kerr ID, Lee JH, Pandey KC, Harrison A, Sajid M, Rosenthal PJ, Brinen LS (2009) Structures of falcipain-2 and falcipain-3 bound to small molecule inhibitors: implications for substrate specificity. J Med Chem 52:852-857
    • (2009) J Med Chem , vol.52 , pp. 852-857
    • Kerr, I.D.1    Lee, J.H.2    Pandey, K.C.3    Harrison, A.4    Sajid, M.5    Rosenthal, P.J.6    Brinen, L.S.7
  • 20
    • 77957832893 scopus 로고    scopus 로고
    • Reinvestigation of structureeactivity relationship of methoxylated chalcones as antimalarials: Synthesis and evaluation of 2,4,5-trimethoxy substituted patterns as lead candidates derived from abundantly available natural basarone
    • Kumar R, Mohanakrishnan D, Sharma A, Kaushik NK, Kalia K, Sinha AK, Sahal D (2010) Reinvestigation of structureeactivity relationship of methoxylated chalcones as antimalarials: synthesis and evaluation of 2,4,5-trimethoxy substituted patterns as lead candidates derived from abundantly available natural basarone. Eur J Med Chem 45:5292-5301
    • (2010) Eur J Med Chem , vol.45 , pp. 5292-5301
    • Kumar, R.1    Mohanakrishnan, D.2    Sharma, A.3    Kaushik, N.K.4    Kalia, K.5    Sinha, A.K.6    Sahal, D.7
  • 21
    • 66149137609 scopus 로고    scopus 로고
    • Qsar models for prediction of ppard agonistic activity of indanylacetic acid derivatives
    • Lather V, Fernandes MX (2009) QSAR models for prediction of PPARd agonistic activity of indanylacetic acid derivatives. QSAR Comb Sci 28:447-457
    • (2009) QSAR Comb Sci , vol.28 , pp. 447-457
    • Lather, V.1    Fernandes, M.X.2
  • 24
    • 33847154291 scopus 로고    scopus 로고
    • A review of anti-infective and anti-inflammatory chalcones
    • Nowakowska Z (2007) A review of anti-infective and anti-inflammatory chalcones. Eur J Med Chem 42:125-137
    • (2007) Eur J Med Chem , vol.42 , pp. 125-137
    • Nowakowska, Z.1
  • 25
    • 40449118068 scopus 로고    scopus 로고
    • Novel molecular targets for antimalarial drug development
    • Sahu NK, Sahu S, Kohli DV (2008) Novel molecular targets for antimalarial drug development. Chem Biol Drug Des 71: 287-297
    • (2008) Chem Biol Drug Des , vol.71 , pp. 287-297
    • Sahu, N.K.1    Sahu, S.2    Kohli, D.V.3
  • 26
    • 79960733970 scopus 로고    scopus 로고
    • Qsar studies on imidazopyridazine derivatives as pfpk7 inhibitors
    • Sahu NK, Shahi S, Sharma MC, Kohli DV (2011) QSAR studies on imidazopyridazine derivatives as PfPK7 inhibitors. Mol Simulat 37:752-765
    • (2011) Mol Simulat , vol.37 , pp. 752-765
    • Sahu, N.K.1    Shahi, S.2    Sharma, M.C.3    Kohli, D.V.4
  • 28
    • 84871422671 scopus 로고    scopus 로고
    • V-life sciences technologies pvt. Ltd. Pune, india wanare g, aher r, kawathekar n, ranjan r, kaushik nk, sahal d (2010) synthesis of novel a-pyranochalcones and pyrazoline derivatives as plasmodium falciparum growth inhibitors
    • V-Life MDS 3.5
    • V-Life MDS 3.5 (2008) V-life Sciences Technologies Pvt. Ltd. Pune, India Wanare G, Aher R, Kawathekar N, Ranjan R, Kaushik NK, Sahal D (2010) Synthesis of novel a-pyranochalcones and pyrazoline derivatives as Plasmodium falciparum growth inhibitors. Bioorg Med Chem Lett 20:4675-4678
    • (2008) Bioorg Med Chem Lett , vol.20 , pp. 4675-4678
  • 29
    • 0000295654 scopus 로고
    • Pls for multivariate linear modelling
    • In: van de Waterbeemd H (ed) Wiley-VCH, Weinheim, Germany, pp 195-218
    • Wold S (1995) PLS for multivariate linear modelling. In: van de Waterbeemd H (ed) QSAR: chemometric methods in molecular design, vol 2. Wiley-VCH, Weinheim, Germany, pp 195-218
    • (1995) QSAR: chemometric methods in molecular design , vol.2
    • Wold, S.1
  • 30
    • 84871403308 scopus 로고    scopus 로고
    • World Malaria Report World Health Organization Geneva
    • World Malaria Report, World Health Organization (2008) Geneva
    • (2008)
  • 31
    • 0000378338 scopus 로고    scopus 로고
    • Novel variable selection quantitative structure-property relationship approach based on the k-nearest neighbor principle
    • Zheng W, Tropsha A (2000) Novel variable selection quantitative structure-property relationship approach based on the k-nearest neighbor principle. J Chem Inf Comput Sci 40:185-194
    • (2000) J Chem Inf Comput Sci , vol.40 , pp. 185-194
    • Zheng, W.1    Tropsha, A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.