3D-QSAR and docking studies of HIV-1 protease inhibitors using R-group search and Surflex-dock-Reference-Cited by-同舟云学术

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3D-QSAR and docking studies of HIV-1 protease inhibitors using R-group search and Surflex-dock

Published:2016-08-10 Issue:11 Volume:25 Page:2619-2630
ISSN:1054-2523
Container-title:Medicinal Chemistry Research
language:en
Short-container-title:Med Chem Res

Author:

Tong Jian-Bo,Bai Min,Zhao Xiang

Funder

the National Natural Science Funds of China

the Natural Science Foundation of Shaanxi Province of China

Publisher

Springer Science and Business Media LLC

Subject

Organic Chemistry,General Pharmacology, Toxicology and Pharmaceutics

Link

http://link.springer.com/content/pdf/10.1007/s00044-016-1701-0.pdf

Reference21 articles.

1. Ali A, Kiran Kumar Reddy GS, Cao H, Anjum SG, Nalam MNL, Schiffer CA, Rana TM (2006) Discovery of HIV-1 protease inhibitors with picomolar affinities incorporating N-aryl-oxazolidinone-5-carboxamides as novel P2 ligands. J Med Chem 49:7342–7356

2. Bhole RP, Bhusari KP (2011) Synthesis antihypertensive activity, and 3D-QSAR studies of some new p-hydroxybenzohydrazide derivatives. Archiv Der Pharmazie 344:119–134

3. Caldarini M, Sonar P, Valpapuram I, Tavella D, Volonté C, Pandini V, Vanoni MA, Aliverti A, Broglia RA, Tiana G, Cecconi C (2014) The complex folding behavior of HIV-1-protease monomer revealed by optical-tweezer single-molecule experiments and molecular dynamics simulations. Biophys Chem 195:32–42

4. Cramer RD (2003) Topomer CoMFA: a design methodology for rapid lead optimization. J Med Chem 46:374–388

5. Cramer RD, Cruz P, Stahl G, Curtiss WC, Campbell B, Masek BB, Soltanshahi F (2008) Virtual screening for R-groups, including predicted pIC50 contributions, within large structural databases, using Topomer CoMFA. J Chem Inf Model 48:2180–2195

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