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Literature DB >> 16298131

Optimization of diarylamines as non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Juliana Ruiz-Caro¹, Aravind Basavapathruni, Joseph T Kim, Christopher M Bailey, Ligong Wang, Karen S Anderson, Andrew D Hamilton, William L Jorgensen.

Abstract

Following computational analyses, potential non-nucleoside inhibitors of HIV-1 reverse transcriptase have been pursued through synthesis and assaying for anti-viral activity. The general class Het-NH-Ph-U has been considered, where Het is an aromatic heterocycle and U is an unsaturated, hydrophobic group. Results for compounds with Het=2-thiazoyl and 2-pyrimidinyl are the focus of this report.

Entities: Chemical Species

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Year: 2005 PMID： 16298131 DOI： 10.1016/j.bmcl.2005.10.037

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

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Cited

17 in total

Review 1. Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations.

Authors: Julien Michel; Jonathan W Essex
Journal: J Comput Aided Mol Des Date: 2010-05-28 Impact factor: 3.686

Review 2. 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

3. 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

4. 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

Optimization of diarylamines as non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Review 1. Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations.

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

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

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

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

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

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

8. Methyl effects on protein-ligand binding.

9. Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization.

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