00000caa a22000003i 4500 UP-1685594773862388480 Buklod 20210316102406.0 m | | ta 210316s2018 xx r |||| u|eng d (iLib)UPBAG-00039513670 STII-DOST BAG rda eng ARTICLE-2675 Singh, Anuradha author. In silico studies on N- (Pyridin-2-yl) Thiobenzamides as NNRTIs against wild and mutant HIV-1 strains by Anuradha Singh, Vishal Kumar Singh, Rajesh Verma, and Ramendra K. Singh. 2018. pages 37-46 color illustrations 26 cm text rdacontent unmediated rdamedia volume rdacarrier Includes bibliographical references (pages 34-35) In the present study, keeping the Lipinskiâ??s Rule of Five in focus, a series of new 4-(4-benzenesulfonylamino)-N-(5-substituted-pyridin-2-yl)-thiobenzamides bearing different substituents at the C-4 position of benzenesulfonylamino ring have been designed as NNRTIs of wild-type (WT) and mutant HIV-1 strains. Molecules having drug-like character were further docked into the active domain of wild-type (WT) RT/1 with entry code (PDB: ID 3mec) and K103N/TYR181 mutant RT/2 complex (PDB: ID 3BGR) using Discovery Studio 2.5 software. Analysis of the docking results revealed that all molecules formed hydrogen bonds with active amino acids (Lys101, Lys103, Tyr181, and Tyr318) and exhibited Ï?-stacking interactions with Tyr181, Tyr188, Phe227, and Trp229 present in the NNIBP with both WT and mutant HIV-1 RT. The designed ligands adopted â??horseshoe/seahorseâ?? conformation inside the NNIBP like other second generation NNRTIs and formed more stable complexes (total interaction energy found in the range of (-) 54 - (-) 77 kcal/mol) with HIV-1 RT in comparison to etravirine and rilpivirine (-)61.43 and (-)50.23 Kcal/mol, respectively. Consequently, lower EC50 values were predicted for N- (Pyridin-2-yl) derivatives. Structure-activity relationships (SARs) are discussed in terms of a possible interaction with the RT binding site, depending on the nature of the substituent at ring A and ring C. Chemistry. Lipinski?s rule of five. Hiv-1 reverse transcription. Structure-activity relationships (sars). Singh, Vishal Kumar author. Verma,Rajesh author. Singh, Ramendra K. author. The Philippine Journal of Science Vol. 147, no. 1, March 2018. Request full-text access via UPB University Library through https://forms.gle/KZjBv7aRtY6jiL5E9 (viewed 16 March 2021) FI UPBAG UPBAG-MAIN ARTICLE-2675 Analytics