Literature DB >> 15857150

Computational strategies in discovering novel non-nucleoside inhibitors of HIV-1 RT.

Maria Letizia Barreca1, Angela Rao, Laura De Luca, Maria Zappalà, Anna-Maria Monforte, Giovanni Maga, Christophe Pannecouque, Jan Balzarini, Erik De Clercq, Alba Chimirri, Pietro Monforte.   

Abstract

A three-dimensional common feature pharmacophore model was developed using the X-ray structure of RT/non-nucleoside inhibitor (NNRTI) complexes. Starting from the pharmacophore hypothesis and the structure of the lead compound TBZ, new NNRTIs were designed and synthesized, having the benzimidazol-2-one system as a scaffold. Docking experiments showed that these molecules docked in a position and orientation similar to that of known inhibitors. Biological testing confirmed that our strategy was successful in searching for new leads as NNRTIs.

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Year:  2005        PMID： 15857150     DOI： 10.1021/jm049279a

Source DB:  PubMed          Journal:  J Med Chem        ISSN： 0022-2623            Impact factor:   7.446


  9 in total

1.  Molecular docking studies on 4-thiazolidinones as HIV-1 RT inhibitors.

Authors:  Ravindra K Rawal; Ashutosh Kumar; Mohammad Imran Siddiqi; Setu B Katti
Journal:  J Mol Model       Date:  2006-09-13       Impact factor: 1.810

2.  6-Chloro-1-(3,5-dimethyl-phenyl-sulfon-yl)-1H-benzimidazol-2(3H)-one.

Authors:  Fiorella Meneghetti; Gabriella Bombieri; Patrizia Logoteta; Laura De Luca
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-12-20

3.  Molecular docking studies on tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone (TIBO) derivatives as HIV-1 NNRT inhibitors.

Authors:  Nitin S Sapre; Swagata Gupta; Nilanjana Pancholi; Neelima Sapre
Journal:  J Comput Aided Mol Des       Date:  2007-12-28       Impact factor: 3.686

Review 4.  Therapeutic strategies underpinning the development of novel techniques for the treatment of HIV infection.

Authors:  Jian J Tan; Xiao J Cong; Li M Hu; Cun X Wang; Lee Jia; Xing-Jie Liang
Journal:  Drug Discov Today       Date:  2010-01-22       Impact factor: 7.851

5.  Data mining using template-based molecular docking on tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone (TIBO) derivatives as HIV-1RT inhibitors.

Authors:  Nitin S Sapre; Swagata Gupta; Nilanjana Pancholi; Neelima Sapre
Journal:  J Mol Model       Date:  2008-07-19       Impact factor: 1.810

6.  Synthesis of quinolin-2-one alkaloid derivatives and their inhibitory activities against HIV-1 reverse transcriptase.

Authors:  Pi Cheng; Qiong Gu; Wei Liu; Jian-Feng Zou; Yang-Yong Ou; Zhong-Yong Luo; Jian-Guo Zeng
Journal:  Molecules       Date:  2011-09-07       Impact factor: 4.411

7.  Route to Benzimidazol-2-ones via Decarbonylative Ring Contraction of Quinoxalinediones: Application to the Synthesis of Flibanserin, A Drug for Treating Hypoactive Sexual Desire Disorder in Women and Marine Natural Product Hunanamycin Analogue.

Authors:  Rahul D Shingare; Akshay S Kulkarni; Revannath L Sutar; D Srinivasa Reddy
Journal:  ACS Omega       Date:  2017-08-29

8.  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

9.  Synthesis and anti-human immunodeficiency virus type 1 activity of (E)-N-phenylstyryl-N-alkylacetamide derivatives.

Authors:  Pi Cheng; Ji-Jun Chen; Ning Huang; Rui-Rui Wang; Yong-Tang Zheng; Yi-Zeng Liang
Journal:  Molecules       Date:  2009-08-26       Impact factor: 4.411
  9 in total

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