Literature DB >> 7699704

Three-dimensional quantitative structure-activity relationship (QSAR) of HIV integrase inhibitors: a comparative molecular field analysis (CoMFA) study.

K Raghavan1, J K Buolamwini, M R Fesen, Y Pommier, K W Kohn, J N Weinstein.   

Abstract

We present the results from a comparative molecular field analysis (CoMFA) of a set of flavone analogs that inhibit HIV-1 integrase-mediated cleavage (3'-processing step) and integration (strand transfer step) in vitro. The results indicate a strong correlation between the inhibitory activity of these flavones and the steric and electrostatic fields around them. CoMFA quantitative structure-activity relationship models with considerable predictive ability (cross-validated r2 as high as 0.8) were obtained.

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Year:  1995        PMID： 7699704     DOI： 10.1021/jm00006a006

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


  13 in total

1.  3D-QSAR and molecular modeling of HIV-1 integrase inhibitors.

Authors:  Mahindra T Makhija; Vithal M Kulkarni
Journal:  J Comput Aided Mol Des       Date:  2002-03       Impact factor: 3.686

2.  Syzygium cumini is more effective in preventing the increase of erythrocytic ADA activity than phenolic compounds under hyperglycemic conditions in vitro.

Authors:  Karine S De Bona; Gabriela Bonfanti; Paula E R Bitencourt; Lariane O Cargnelutti; Priscila S da Silva; Thainan P da Silva; Régis A Zanette; Aline S Pigatto; Maria B Moretto
Journal:  J Physiol Biochem       Date:  2014-01-10       Impact factor: 4.158

Review 3.  Computer tools in the discovery of HIV-1 integrase inhibitors.

Authors:  Chenzhong Liao; Marc C Nicklaus
Journal:  Future Med Chem       Date:  2010-07       Impact factor: 3.808

4.  Application of the electrotopological state index to QSAR analysis of flavone derivatives as HIV-1 integrase inhibitors.

Authors:  J K Buolamwini; K Raghavan; M R Fesen; Y Pommier; K W Kohn; J N Weinstein
Journal:  Pharm Res       Date:  1996-12       Impact factor: 4.200

5.  Molecular dynamics directed CoMFA studies on carbocyclic neuraminidase inhibitors.

Authors:  Swapnil Chavan; Sagar Bhayye; M Elizabeth Sobhia
Journal:  Mol Divers       Date:  2011-09-16       Impact factor: 2.943

6.  Specific inhibition of human immunodeficiency virus type 1 (HIV-1) integration in cell culture: putative inhibitors of HIV-1 integrase.

Authors:  N Vandegraaff; R Kumar; H Hocking; T R Burke; J Mills; D Rhodes; C J Burrell; P Li
Journal:  Antimicrob Agents Chemother       Date:  2001-09       Impact factor: 5.191

7.  Equivalent inhibition of half-site and full-site retroviral strand transfer reactions by structurally diverse compounds.

Authors:  D Hazuda; P Felock; J Hastings; B Pramanik; A Wolfe; G Goodarzi; A Vora; K Brackmann; D Grandgenett
Journal:  J Virol       Date:  1997-01       Impact factor: 5.103

8.  Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one derivatives as Aurora A kinase inhibitors: LQTA-QSAR analysis and detailed systematic validation of the developed model.

Authors:  Ashish M Kanhed; Radha Charan Dash; Nishant Parmar; Tarun Kumar Das; Rajani Giridhar; Mange Ram Yadav
Journal:  Mol Divers       Date:  2015-07-17       Impact factor: 2.943

9.  Differential divalent cation requirements uncouple the assembly and catalytic reactions of human immunodeficiency virus type 1 integrase.

Authors:  D J Hazuda; P J Felock; J C Hastings; B Pramanik; A L Wolfe
Journal:  J Virol       Date:  1997-09       Impact factor: 5.103

10.  Exploring the binding of HIV-1 integrase inhibitors by comparative residue interaction analysis (CoRIA).

Authors:  Devendra K Dhaked; Jitender Verma; Anil Saran; Evans C Coutinho
Journal:  J Mol Model       Date:  2008-12-02       Impact factor: 1.810
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