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Literature DB >> 20304641

Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives.

Cheryl S Leung¹, Jacob G Zeevaart, Robert A Domaoal, Mariela Bollini, Vinay V Thakur, Krasimir A Spasov, Karen S Anderson, William L Jorgensen.

Abstract

Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase is being pursued with the assistance of free energy perturbation (FEP) calculations to predict relative free energies of binding. Extension of azole-containing inhibitors into an 'eastern' channel between Phe227 and Pro236 has led to the discovery of potent and structurally novel derivatives. Copyright 2010 Elsevier Ltd. All rights reserved.

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Year: 2010 PMID： 20304641 PMCID： PMC2880392 DOI： 10.1016/j.bmcl.2010.03.006

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

20 in total

1. A general and efficient copper catalyst for the amidation of aryl halides and the N-arylation of nitrogen heterocycles.

Authors: A Klapars; J C Antilla; X Huang; S L Buchwald
Journal: J Am Chem Soc Date: 2001-08-08 Impact factor: 15.419

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

3. The copper-catalyzed N-arylation of indoles.

Authors: Jon C Antilla; Artis Klapars; Stephen L Buchwald
Journal: J Am Chem Soc Date: 2002-10-02 Impact factor: 15.419

4. Crystal structures for HIV-1 reverse transcriptase in complexes with three pyridinone derivatives: a new class of non-nucleoside inhibitors effective against a broad range of drug-resistant strains.

Authors: Daniel M Himmel; Kalyan Das; Arthur D Clark; Stephen H Hughes; Abdellah Benjahad; Said Oumouch; Jérôme Guillemont; Sophie Coupa; Alain Poncelet; Imre Csoka; Christophe Meyer; Koen Andries; Chi Hung Nguyen; David S Grierson; Eddy Arnold
Journal: J Med Chem Date: 2005-12-01 Impact factor: 7.446

5. Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion.

Authors: William L Jorgensen; Kasper P Jensen; Anastassia N Alexandrova
Journal: J Chem Theory Comput Date: 2007-11-01 Impact factor: 6.006

6. Novel use of a guanosine prodrug approach to convert 2',3'-didehydro-2',3'-dideoxyguanosine into a viable antiviral agent.

Authors: Adrian S Ray; Zhenjun Yang; Chung K Chu; Karen S Anderson
Journal: Antimicrob Agents Chemother Date: 2002-03 Impact factor: 5.191

7. 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

Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives.

1. A general and efficient copper catalyst for the amidation of aryl halides and the N-arylation of nitrogen heterocycles.

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

3. The copper-catalyzed N-arylation of indoles.

4. Crystal structures for HIV-1 reverse transcriptase in complexes with three pyridinone derivatives: a new class of non-nucleoside inhibitors effective against a broad range of drug-resistant strains.

5. Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion.

6. Novel use of a guanosine prodrug approach to convert 2',3'-didehydro-2',3'-dideoxyguanosine into a viable antiviral agent.

7. 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.

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

Review 9. Efficient drug lead discovery and optimization.

Review 10. The design of drugs for HIV and HCV.

1. Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors.

Review 2. Identification of HIV inhibitors guided by free energy perturbation calculations.

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

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

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

Review 6. Alchemical free energy methods for drug discovery: progress and challenges.

7. Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency.

8. Methyl effects on protein-ligand binding.

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

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