QSAR modelling of HIV-1 reverse transcriptase inhibition by benzoxazinones using a combination of P_VSA and pharmacophore feature descriptors.

S Balaji, C Karthikeyan, N S Hari Narayana Moorthy, Piyush Trivedi

Department of Pharmacy, S.G.S.I.T.S., Indore 452003, Madhya Pradesh, India.

Journal Article: Bioorganic & Medicinal Chemistry Letters (impact factor: 2.65). 01/2005; 14(24):6089-94. DOI: 10.1016/j.bmcl.2004.09.068

Abstract

In pursuit of better anti-HIV drugs, a quantitative structure-activity relationship analysis using a novel set of 2D descriptors was performed on a series of HIV-1 reverse transcriptase inhibitory benzoxazinones. The QSAR models derived from the above mentioned descriptors were found to be statistically significant and exhibited superior predictive power. The results of the study justify the application of the descriptors for exploring the binding mode of the benzoxazinones to the enzyme.

Source: PubMed

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Keywords

2D descriptors
 
anti-HIV drugs
 
descriptors
 
exhibited superior predictive power
 
HIV-1 reverse transcriptase inhibitory benzoxazinones
 
mentioned descriptors
 
quantitative structure-activity relationship analysis