Literature DB >> 12785806

Validation of a model for the complex of HIV-1 reverse transcriptase with nonnucleoside inhibitor TMC125.

Marina Udier-Blagović1, Julian Tirado-Rives, William L Jorgensen.   

Abstract

The structure for the complex of nonnucleoside inhibitor TMC125 and HIV-1 reverse transcriptase has been determined and validated through computation of resistance profiles using Monte Carlo/free-energy perturbation calculations. The good quantitative agreement between the computed and experimental anti-HIV activities for TMC125, nevirapine, and efavirenz with wild-type RT and four common mutants (L100I, K103N, Y181C, and Y188L) confirms the correctness of the predicted structure and provides insights into the improved potency of this novel NNRTI. The blue shading in the figure indicates basic residues.

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Year:  2003        PMID： 12785806     DOI： 10.1021/ja034308c

Source DB:  PubMed          Journal:  J Am Chem Soc        ISSN： 0002-7863            Impact factor:   15.419


  18 in total

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

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Journal:  Curr Pharm Des       Date:  2012       Impact factor: 3.116

2.  From docking false-positive to active anti-HIV agent.

Authors:  Gabriela Barreiro; Joseph T Kim; Cristiano R W Guimarães; Christopher M Bailey; Robert A Domaoal; Ligong Wang; Karen S Anderson; William L Jorgensen
Journal:  J Med Chem       Date:  2007-10-06       Impact factor: 7.446

3.  Search for non-nucleoside inhibitors of HIV-1 reverse transcriptase using chemical similarity, molecular docking, and MM-GB/SA scoring.

Authors:  Gabriela Barreiro; Cristiano R W Guimarães; Ivan Tubert-Brohman; Theresa M Lyons; Julian Tirado-Rives; William L Jorgensen
Journal:  J Chem Inf Model       Date:  2007-10-20       Impact factor: 4.956

Review 4.  Molecular Dynamics Simulation for All.

Authors:  Scott A Hollingsworth; Ron O Dror
Journal:  Neuron       Date:  2018-09-19       Impact factor: 17.173

5.  Bifunctional inhibition of human immunodeficiency virus type 1 reverse transcriptase: mechanism and proof-of-concept as a novel therapeutic design strategy.

Authors:  Christopher M Bailey; Todd J Sullivan; Pinar Iyidogan; Julian Tirado-Rives; Raymond Chung; Juliana Ruiz-Caro; Ebrahim Mohamed; William L Jorgensen; William Jorgensen; Roger Hunter; Karen S Anderson
Journal:  J Med Chem       Date:  2013-05-09       Impact factor: 7.446

6.  TMC125 displays a high genetic barrier to the development of resistance: evidence from in vitro selection experiments.

Authors:  Johan Vingerhoets; Hilde Azijn; Els Fransen; Inky De Baere; Liesbet Smeulders; Dirk Jochmans; Koen Andries; Rudi Pauwels; Marie-Pierre de Béthune
Journal:  J Virol       Date:  2005-10       Impact factor: 5.103

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

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

8.  C-2-aryl O-substituted HI-236 derivatives as non-nucleoside HIV-1 reverse-transcriptase inhibitors.

Authors:  Roger Hunter; Yassir Younis; Clare I Muhanji; Tanith-Lea Curtin; Kevin J Naidoo; Melissa Petersen; Christopher M Bailey; Aravind Basavapathruni; Karen S Anderson
Journal:  Bioorg Med Chem       Date:  2008-11-01       Impact factor: 3.641

9.  Factors associated with virological response to etravirine in nonnucleoside reverse transcriptase inhibitor-experienced HIV-1-infected patients.

Authors:  Anne-Genevieve Marcelin; Philippe Flandre; Diane Descamps; Laurence Morand-Joubert; Charlotte Charpentier; Jacques Izopet; Mary-Anne Trabaud; Henia Saoudin; Constance Delaugerre; Catherine Tamalet; Jacqueline Cottalorda; Magali Bouvier-Alias; Dominique Bettinger; Georges Dos Santos; Annick Ruffault; Chakib Alloui; Cecile Henquell; Sylvie Rogez; Francis Barin; Anne Signori-Schmuck; Sophie Vallet; Bernard Masquelier; Vincent Calvez
Journal:  Antimicrob Agents Chemother       Date:  2009-11-09       Impact factor: 5.191

10.  Etravirine: a second-generation NNRTI for treatment-experienced adults with resistant HIV-1 infection.

Authors:  Joshua J Minuto; Richard Haubrich
Journal:  Futur HIV Ther       Date:  2008-11-01
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