Antiviral drug design: Computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs

Authors
Wang, DP Rizzo, RC Tirado-Rives, J Jorgensen, WL
Citation
Dp. Wang et al., Antiviral drug design: Computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs, BIOORG MED, 11(21), 2001, pp. 2799-2802
Citations number
23
Categorie Soggetti
Chemistry & Analysis
Journal title
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
ISSN journal
0960894X → ACNP
Volume
11
Issue
21
Year of publication
2001
Pages
2799 - 2802
Database
ISI
SICI code
0960-894X(20011105)11:21<2799:ADDCAO>2.0.ZU;2-N
Abstract
Monte Carlo/free energy perturbation (MC/FEP) calculations were used to eva luate the binding free energy change for HIV-RT/inhibitor complexes upon L1 00I mutation. Inhibitor size and flexibility adjacent to hydrogen-bonding s ites are evident as important considerations for antiviral drug design. (C) 2001 Elsevier Science Ltd. All rights reserved.