期刊
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
卷 18, 期 23, 页码 6283-6289出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2008.09.107
关键词
Fullerene; 3D QSAR; CoMFA; CoMSIA; Molecular docking; Molecular dynamics; HIV-1 PR
资金
- European Union within 6th Framework Programme-Marie Curie Actions [EURODESY-MEST-CT-2005-020575]
For the first time, a set of experimentally reported [60] fullerene derivatives were subjected to the 3D-QSAR/CoMFA and CoMSIA studies. The aim of this study is to propose a series of novel [60] fullerene-based inhibitors with optimal binding affinity for the HIV-1 PR enzyme. The position of the template molecule at the cavity of HIV-1 PR was optimized and 3D QSAR models were developed. Relative contributions of steric/electrostatic fields of the 3D-QSAR/CoMFA and CoMSIA models have shown that steric effects govern the bioactivity of the compounds, but electrostatic interactions play also an important role. The de novo drug design Leapfrog simulations provided a series of novel compounds with predicted improved inhibition effect. (C) 2008 Elsevier Ltd. All rights reserved.
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