Computational simulation of the effect of quantum chemical parameters on the molecular docking of HMG-CoA reductase drugs

Journal of Molecular Structure

Volumn 1075, Issue , 2014, Pages 311-326

  Atlam, Faten M ^a   Awad, Mohamed K ^a   El Bastawissy, Eman A ^b  

^a Tanta University   (Egypt)

^b Tanta University   (Egypt)

Author keywords

DFT calculations; HMG CoA reductase; Inhibition efficiency; Molecular docking; Molecular electrostatic potential

Indexed keywords

DFT CALCULATION; HMG-COA REDUCTASE; INHIBITION EFFICIENCY; MOLECULAR DOCKING; MOLECULAR ELECTROSTATIC POTENTIALS;

EID: 84904910894     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2014.06.045     Document Type: Article

References (33)

1. J.A. Tobert Nat. Rev. Drug Discov. 2 2003 517
2. Y. Saito, N. Yamsda, T. Teramoto, H. Itakura, Y. Hata, N. Nakaya, H. Mabuchi, M. Tushima, J. Sasaki, N. Ogawa, and Y. Goto Athersclerosis 162 2002 373
3. Z. Cai, W. Zhou, and L. Sun Bioorg. Med. Chem. 15 2007 7809
4. S. Zhao, W. Zhou, and J. Liu Bioorg. Med. Chem. 17 2009 7915
5. H.A. Kleinveld, P.N.M. Demacker, A.F.J. De Haan, and A.F.H. Stalenhoef Eur. J. Clin. Invest. 23 1993 289
6. C.A. Taft, C.H.T.P. Silva (Eds.), Research Signpost, Kerala, India, 2007.
7. C.A. Taft, and C.H.T.P. Silva Cancer Aids 2 2006 307
8. C.H.T.P. Silva, S.M. Sanches, and C.A. Taft J. Mol. Graph. Model. 23 2004 89
9. C.H.T.P. Silva, G. Del Ponte, A.F. Neto, and C.A. Taft Bioorg. Chem. 33 2005 4
10. C.H.T.P. Silva, and C.A. Taft J. Biomol. Struct. Dyn. 24 2006 236
11. C.H.T.P. Silva, I. Carvalho, and C.A.J. Taft Theor. Comput. Chem. 5 2006 579
12. C.H.T.P. Silva, I. Carvalho, and C.A. Taft J. Biomol. Struct. Dyn. 24 2007 515
13. R. Powers, J.C. Copeland, K. Germer, K.A. Merceier, and A. Ramanathan Prot. Struct. Funct. Bioinform. 65 2006 124
14. S.G. Dahl, and I. Sylte Basis Clin. Pharmacol. Toxicol. 96 2005 151
15. T. Zhou, D.Z. Huang, and A. Caflisch Curr. Top. Med. Chem. 10 2010 33
16. K. Raha, M. Peters, B. Wang, B.N. Yu, A.M. WollaCott, L.M. Westerhoff, and K.M. Merz Drug Discov. Today 12 2007 725
17. A.D. Becke Phys. Rev. 38 1988 3098
18. A.D. Becke J. Chem. Phys. 98 1993 5648
19. C.T. Lee, W. Yang, and R.G. Parr Phys. Rev. 37 1988 785
20. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, revision A.1, Gaussian Inc., Pittsburgh, PA, 2003.
21. G.A. Zhurko, Chemcraft V1.6, < http://www.Chemcraftptrog.Com >.
22. S. Portmann, and H.T. Lüthi Chimia 54 2000 766
23. R.G. Pearson Inorg. Chem. 27 1988 734
24. R.G. Parr, and R.G. Pearson J. Am. Chem. Soc. 105 1983 7512
25. Molegro Virtual Docker, 2008. < http://www.molegro.com/mvd-product.php > (25.06.11).
26. R. Thomsen, and H.J. Mikae Med. Chem. 49 2006 3315
27. M.K. Awad, E.A. El-Bastawissy, and F.M. Atlam Can. J. Chem. 91 2013 264
28. V. Vemulapalli, and N.M. Ghilazi AAPS Newmag. 18 2007 118
29. T. Rodrigues, J.V.A. Daniel, D. Santos, R. Moreira, F. Lopes, and R.C. Guedes Int. J. Quant. Chem. 111 2011 1196
30. J. Barriga, B. Coto, and B. Fernandez Tripol. J. Int. 40 2007 960
31. E.S. Istvan, M. Palnitkar, K. Buchanan, and J. Deisenhofer EMBO J. 19 2000 819
32. E.S. Istvan, and J. Deisenhofer Science 292 2001 1160
33. E.S. Istvan Atheroscl. Suppl. 4 2003 3