Literature DB >> 11597403

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

D P Wang1, R C Rizzo, J Tirado-Rives, W L Jorgensen.   

Abstract

Monte Carlo/free energy perturbation (MC/FEP) calculations were used to evaluate the binding free energy change for HIV-RT/inhibitor complexes upon L100I mutation. Inhibitor size and flexibility adjacent to hydrogen-bonding sites are evident as important considerations for antiviral drug design.

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Year:  2001        PMID： 11597403     DOI： 10.1016/s0960-894x(01)00510-8

Source DB:  PubMed          Journal:  Bioorg Med Chem Lett        ISSN： 0960-894X            Impact factor:   2.823


  15 in total

Review 1.  Identification of HIV inhibitors guided by free energy perturbation calculations.

Authors:  Orlando Acevedo; Zandrea Ambrose; Patrick T Flaherty; Hadega Aamer; Prashi Jain; Somisetti V Sambasivarao
Journal:  Curr Pharm Des       Date:  2012       Impact factor: 3.116

2.  Energetic effects for observed and unobserved HIV-1 reverse transcriptase mutations of residues L100, V106, and Y181 in the presence of nevirapine and efavirenz.

Authors:  Marilyn B Kroeger Smith; Lenea H Rader; Amanda M Franklin; Emily V Taylor; Katie D Smith; Richard H Smith; Julian Tirado-Rives; William L Jorgensen
Journal:  Bioorg Med Chem Lett       Date:  2007-12-23       Impact factor: 2.823

3.  Computer-aided discovery of anti-HIV agents.

Authors:  William L Jorgensen
Journal:  Bioorg Med Chem       Date:  2016-07-21       Impact factor: 3.641

4.  Novel theoretically designed HIV-1 non-nucleoside reverse transcriptase inhibitors derived from nevirapine.

Authors:  Jinfeng Liu; Xiao He; John Z H Zhang
Journal:  J Mol Model       Date:  2014-09-20       Impact factor: 1.810

5.  Multi-Site λ-dynamics for simulated Structure-Activity Relationship studies.

Authors:  Jennifer L Knight; Charles L Brooks
Journal:  J Chem Theory Comput       Date:  2011-09-13       Impact factor: 6.006

6.  Efficient discovery of potent anti-HIV agents targeting the Tyr181Cys variant of HIV reverse transcriptase.

Authors:  William L Jorgensen; Mariela Bollini; Vinay V Thakur; Robert A Domaoal; Krasimir A Spasov; Karen S Anderson
Journal:  J Am Chem Soc       Date:  2011-09-09       Impact factor: 15.419

7.  Effects of drug resistance mutations L100I and V106A on the binding of pyrrolobenzoxazepinone nonnucleoside inhibitors to the human immunodeficiency virus type 1 reverse transcriptase catalytic complex.

Authors:  Giada A Locatelli; Giuseppe Campiani; Reynel Cancio; Elena Morelli; Anna Ramunno; Sandra Gemma; Ulrich Hübscher; Silvio Spadari; Giovanni Maga
Journal:  Antimicrob Agents Chemother       Date:  2004-05       Impact factor: 5.191

8.  Optimization of azoles as anti-human immunodeficiency virus agents guided by free-energy calculations.

Authors:  Jacob G Zeevaart; Ligong Wang; Vinay V Thakur; Cheryl S Leung; Julian Tirado-Rives; Christopher M Bailey; Robert A Domaoal; Karen S Anderson; William L Jorgensen
Journal:  J Am Chem Soc       Date:  2008-06-28       Impact factor: 15.419

Review 9.  Efficient drug lead discovery and optimization.

Authors:  William L Jorgensen
Journal:  Acc Chem Res       Date:  2009-06-16       Impact factor: 22.384

10.  Accurate calculation of mutational effects on the thermodynamics of inhibitor binding to p38α MAP kinase: a combined computational and experimental study.

Authors:  Shun Zhu; Sue M Travis; Adrian H Elcock
Journal:  J Chem Theory Comput       Date:  2013-07-09       Impact factor: 6.006
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