Literature DB >> 22269110

Discovery of dimeric inhibitors by extension into the entrance channel of HIV-1 reverse transcriptase.

Anil R Ekkati1, Mariela Bollini, Robert A Domaoal, Krasimir A Spasov, Karen S Anderson, William L Jorgensen.   

Abstract

Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase is being pursued with computational guidance. Extension of azine-containing inhibitors into the entrance channel between Lys103 and Glu138 has led to the discovery of potent and structurally novel derivatives including dimeric inhibitors in an NNRTI-linker-NNRTI motif.
Copyright © 2012 Elsevier Ltd. All rights reserved.

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Year:  2012        PMID： 22269110      PMCID： PMC3278212          DOI： 10.1016/j.bmcl.2011.12.132

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


  21 in total

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Authors:  William L Jorgensen; Julian Tirado-Rives
Journal:  Proc Natl Acad Sci U S A       Date:  2005-05-03       Impact factor: 11.205

Review 2.  Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.

Authors:  William L Jorgensen; Julian Tirado-Rives
Journal:  J Comput Chem       Date:  2005-12       Impact factor: 3.376

Review 3.  In search of a novel anti-HIV drug: multidisciplinary coordination in the discovery of 4-[[4-[[4-[(1E)-2-cyanoethenyl]-2,6-dimethylphenyl]amino]-2- pyrimidinyl]amino]benzonitrile (R278474, rilpivirine).

Authors:  Paul A J Janssen; Paul J Lewi; Eddy Arnold; Frits Daeyaert; Marc de Jonge; Jan Heeres; Luc Koymans; Maarten Vinkers; Jérôme Guillemont; Elisabeth Pasquier; Mike Kukla; Don Ludovici; Koen Andries; Marie-Pierre de Béthune; Rudi Pauwels; Kalyan Das; Art D Clark; Yulia Volovik Frenkel; Stephen H Hughes; Bart Medaer; Fons De Knaep; Hilde Bohets; Fred De Clerck; Ann Lampo; Peter Williams; Paul Stoffels
Journal:  J Med Chem       Date:  2005-03-24       Impact factor: 7.446

4.  Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents.

Authors:  Mariela Bollini; Robert A Domaoal; Vinay V Thakur; Ricardo Gallardo-Macias; Krasimir A Spasov; Karen S Anderson; William L Jorgensen
Journal:  J Med Chem       Date:  2011-11-29       Impact factor: 7.446

5.  [d4U]-spacer-[HI-236] double-drug inhibitors of HIV-1 reverse-transcriptase.

Authors:  Yassir Younis; Roger Hunter; Clare I Muhanji; Ian Hale; Rajinder Singh; Christopher M Bailey; Todd J Sullivan; Karen S Anderson
Journal:  Bioorg Med Chem       Date:  2010-05-11       Impact factor: 3.641

6.  Antiviral activity of 2',3'-dideoxy-beta-L-5-fluorocytidine (beta-L-FddC) and 2',3'-dideoxy-beta-L-cytidine (beta-L-ddC) against hepatitis B virus and human immunodeficiency virus type 1 in vitro.

Authors:  T S Lin; M Z Luo; M C Liu; S B Pai; G E Dutschman; Y C Cheng
Journal:  Biochem Pharmacol       Date:  1994-01-20       Impact factor: 5.858

7.  Roles of conformational and positional adaptability in structure-based design of TMC125-R165335 (etravirine) and related non-nucleoside reverse transcriptase inhibitors that are highly potent and effective against wild-type and drug-resistant HIV-1 variants.

Authors:  Kalyan Das; Arthur D Clark; Paul J Lewi; Jan Heeres; Marc R De Jonge; Lucien M H Koymans; H Maarten Vinkers; Frederik Daeyaert; Donald W Ludovici; Michael J Kukla; Bart De Corte; Robert W Kavash; Chih Y Ho; Hong Ye; Mark A Lichtenstein; Koen Andries; Rudi Pauwels; Marie-Pierre De Béthune; Paul L Boyer; Patrick Clark; Stephen H Hughes; Paul A J Janssen; Eddy Arnold
Journal:  J Med Chem       Date:  2004-05-06       Impact factor: 7.446

8.  Crystal structure at 3.5 A resolution of HIV-1 reverse transcriptase complexed with an inhibitor.

Authors:  L A Kohlstaedt; J Wang; J M Friedman; P A Rice; T A Steitz
Journal:  Science       Date:  1992-06-26       Impact factor: 47.728

9.  Crystal structures of HIV-1 reverse transcriptase in complex with carboxanilide derivatives.

Authors:  J Ren; R M Esnouf; A L Hopkins; J Warren; J Balzarini; D I Stuart; D K Stammers
Journal:  Biochemistry       Date:  1998-10-13       Impact factor: 3.162

10.  Synthesis and anti-HIV activity of [AZT]-[TSAO-T] and [AZT]-[HEPT] dimers as potential multifunctional inhibitors of HIV-1 reverse transcriptase.

Authors:  S Velázquez; R Alvarez; A San-Félix; M L Jimeno; E De Clercq; J Balzarini; M J Camarasa
Journal:  J Med Chem       Date:  1995-05-12       Impact factor: 7.446
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  11 in total

1.  Double Variational Binding--(SMILES) Conformational Analysis by Docking Mechanisms for Anti-HIV Pyrimidine Ligands.

Authors:  Mihai V Putz; Nicoleta A Dudaș; Adriana Isvoran
Journal:  Int J Mol Sci       Date:  2015-08-18       Impact factor: 5.923

2.  Unbinding Dynamics of Non-Nucleoside Inhibitors from HIV-1 Reverse Transcriptase.

Authors:  Leela S Dodda; Julian Tirado-Rives; William L Jorgensen
Journal:  J Phys Chem B       Date:  2019-01-03       Impact factor: 2.991

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.  Crystal structures of HIV-1 reverse transcriptase with picomolar inhibitors reveal key interactions for drug design.

Authors:  Kathleen M Frey; Mariela Bollini; Andrea C Mislak; José A Cisneros; Ricardo Gallardo-Macias; William L Jorgensen; Karen S Anderson
Journal:  J Am Chem Soc       Date:  2012-11-19       Impact factor: 15.419

5.  Discovery of Novel Diarylpyrimidine Derivatives as Potent HIV-1 NNRTIs Targeting the "NNRTI Adjacent" Binding Site.

Authors:  Zhipeng Huo; Heng Zhang; Dongwei Kang; Zhongxia Zhou; Gaochan Wu; Samuel Desta; Xiaofang Zuo; Zhao Wang; Lanlan Jing; Xiao Ding; Dirk Daelemans; Erik De Clercq; Christophe Pannecouque; Peng Zhan; Xinyong Liu
Journal:  ACS Med Chem Lett       Date:  2018-02-27       Impact factor: 4.345

6.  Structural and Preclinical Studies of Computationally Designed Non-Nucleoside Reverse Transcriptase Inhibitors for Treating HIV infection.

Authors:  Shalley N Kudalkar; Jagadish Beloor; Albert H Chan; Won-Gil Lee; William L Jorgensen; Priti Kumar; Karen S Anderson
Journal:  Mol Pharmacol       Date:  2017-02-06       Impact factor: 4.436

7.  Extension into the entrance channel of HIV-1 reverse transcriptase--crystallography and enhanced solubility.

Authors:  Mariela Bollini; Kathleen M Frey; José A Cisneros; Krasimir A Spasov; Kalyan Das; Joseph D Bauman; Eddy Arnold; Karen S Anderson; William L Jorgensen
Journal:  Bioorg Med Chem Lett       Date:  2013-07-08       Impact factor: 2.823

8.  A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase.

Authors:  Andrea C Mislak; Kathleen M Frey; Mariela Bollini; William L Jorgensen; Karen S Anderson
Journal:  Biochim Biophys Acta       Date:  2014-04-12

9.  Optimization of diarylazines as anti-HIV agents with dramatically enhanced solubility.

Authors:  Mariela Bollini; José A Cisneros; Krasimir A Spasov; Karen S Anderson; William L Jorgensen
Journal:  Bioorg Med Chem Lett       Date:  2013-07-08       Impact factor: 2.823

10.  Discovery of novel inhibitors of HIV-1 reverse transcriptase through virtual screening of experimental and theoretical ensembles.

Authors:  Anthony Ivetac; Sara E Swift; Paul L Boyer; Arturo Diaz; John Naughton; John A T Young; Stephen H Hughes; J Andrew McCammon
Journal:  Chem Biol Drug Des       Date:  2014-03-24       Impact factor: 2.817
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