Literature DB >> 21327540

Comparative docking and CoMFA analysis of curcumine derivatives as HIV-1 integrase inhibitors.

Pawan Gupta1, Prabha Garg, Nilanjan Roy.   

Abstract

The docking studies and comparative molecular field analysis (CoMFA) were performed on highly active molecules of curcumine derivatives against 3' processing activity of HIV-1 integrase (IN) enzyme. The optimum CoMFA model was selected with statistically significant cross-validated r(2) value of 0.815 and non-cross validated r (2) value of 0.99. The common pharmacophore of highly active molecules was used for screening of HIV-1 IN inhibitors. The high contribution of polar interactions in pharmacophore mapping is well supported by docking and CoMFA results. The results of docking, CoMFA, and pharmacophore mapping give structural insights as well as important binding features of curcumine derivatives as HIV-1 IN inhibitors which can provide guidance for the rational design of novel HIV-1 IN inhibitors.

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Year:  2011        PMID： 21327540     DOI： 10.1007/s11030-011-9304-7

Source DB:  PubMed          Journal:  Mol Divers        ISSN： 1381-1991            Impact factor:   2.943


  49 in total

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Review 5.  HIV chemotherapy.

Authors:  D D Richman
Journal:  Nature       Date:  2001-04-19       Impact factor: 49.962

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Authors:  M Drelich; R Wilhelm; J Mous
Journal:  Virology       Date:  1992-06       Impact factor: 3.616

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Journal:  J Med Chem       Date:  2002-02-14       Impact factor: 7.446

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Authors:  X Chen; M Tsiang; F Yu; M Hung; G S Jones; A Zeynalzadegan; X Qi; H Jin; C U Kim; S Swaminathan; J M Chen
Journal:  J Mol Biol       Date:  2008-05-01       Impact factor: 5.469

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Authors:  Kevin Carayon; Hervé Leh; Etienne Henry; Françoise Simon; Jean-François Mouscadet; Eric Deprez
Journal:  Nucleic Acids Res       Date:  2010-02-17       Impact factor: 16.971

10.  Docking-based 3D-QSAR study of HIV-1 integrase inhibitors.

Authors:  Pawan Gupta; Nilanjan Roy; Prabha Garg
Journal:  Eur J Med Chem       Date:  2009-07-16       Impact factor: 6.514
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  3 in total

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2.  Molecular features related to HIV integrase inhibition obtained from structure- and ligand-based approaches.

Authors:  Luciana L de Carvalho; Vinícius G Maltarollo; Emmanuela Ferreira de Lima; Karen C Weber; Kathia M Honorio; Albérico B F da Silva
Journal:  PLoS One       Date:  2014-01-08       Impact factor: 3.240

3.  Insights into the Structural Requirements of Potent Brassinosteroids as Vegetable Growth Promoters Using Second-Internode Elongation as Biological Activity: CoMFA and CoMSIA Studies.

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Journal:  Int J Mol Sci       Date:  2017-12-17       Impact factor: 5.923
  3 in total

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