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Molecular Surface Features in Modeling the HIV-1 RT Inhibitory Activity of 2-(2,6-Disubstituted phenyl)-3-(substituted pyrimidin-2-yl)-thiazolidin-4-ones

IR@CDRI: CSIR-Central Drug Research Institute, Lucknow


Field	Value

Creator	Rawal, Ravindra K Prabhakar, Yenamandra S Katti, S B

Date	2008-02-25T05:25:40Z 2008-02-25T05:25:40Z 2007

Identifier	QSAR & Combinatorial Chemistry Science (2007), 26, 398 http://hdl.handle.net/123456789/84

Description	The human immunodeficiency virus-1 reverse transcriptase inhibitory activity of 2-(2,6-disubstituted phenyl)-3-(substituted pyrimidin-2-yl)-thiazolidin-4-ones have been analyzed using combinatorial protocol in multiple linear regression (CP-MLR) with several electronic and molecular surface area features of the compounds obtained from Molecular Operating Environment (MOE) software. The study has indicated the role of different charged molecular surface areas in modeling the inhibitory activity of the compounds. The derived models collectively suggested that the compounds should be compact without bulky substitutions on its peripheries for better HIV-1 RT inhibitory activity. It also emphasized the necessity of hydrophobicity and compact structural features for their activity. The scope of the descriptors identified for these analogues have been verified by extending the dataset with different 2-(disubstituted phenyl)-3-(substituted pyridin-2-yl)-thiazolidin-4-ones. The joint analysis of extended dataset highlighted the information content of identified descriptors in modeling the HIV-1 RT inhibitory activity of the compounds.

Format	322492 bytes application/pdf

Language	en

Relation	CDRI Communication Number 6852

Subject	QSAR electronic descriptors molecular surface area features HIV-1 RT non-nucleoside reverse transcriptase inhibitors 4-Thiazolidinones

Title	Molecular Surface Features in Modeling the HIV-1 RT Inhibitory Activity of 2-(2,6-Disubstituted phenyl)-3-(substituted pyrimidin-2-yl)-thiazolidin-4-ones

Type	Article