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Literature DB >> 16931015

Optimization of pyrimidinyl- and triazinyl-amines as non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Vinay V Thakur¹, Joseph T Kim, Andrew D Hamilton, Christopher M Bailey, Robert A Domaoal, Ligong Wang, Karen S Anderson, William L Jorgensen.

Abstract

Non-nucleoside inhibitors of HIV-1 reverse transcriptase are being pursued through synthesis and assaying for anti-viral activity. Following computational analyses, the focus has been on the motif Het-NH-Ph-U, where Het is an aromatic heterocycle and U is an unsaturated, hydrophobic group. Previous investigations with Het=2-thiazoyl and 2-pyrimidinyl are extended here to triazinyl derivatives. The result is several NNRTIs in the 2-20 nM range with negligible cytotoxicity and auspicious predicted pharmacological properties.

Entities: Chemical Disease Species

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Year: 2006 PMID： 16931015 DOI： 10.1016/j.bmcl.2006.08.037

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

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Cited

20 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 pyrimidinyl- and triazinyl-amines 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. Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria.

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

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

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.