NDLI: Predicting anti-HIV activity of 1,1,3-trioxo[1,2,4]-thiadiazine (TTD) derivatives: 3D QSAR approach

Content Provider	Springer Nature Link
Author	Ravichandran, Veerasamy PrashanthaKumar, Bommenahath Ravanappa Sankar, Sundaram Agrawal, Ram Kishore
Copyright Year	2009
Abstract	Human immunodeficiency virus type 1 (HIV-1) is the pathogenic retrovirus and causative agent of acquired immunodeficiency syndrome (AIDS). HIV-1 reverse transcriptase (RT) is one of the key enzymes in the duplication of HIV-1. Inhibitors of HIV-1 RT are classified as nonnucleoside reverse-transcriptase inhibitors (NNRTIs) and nucleoside reverse-transcriptase inhibitors (NRTIs). NNRTIs bind in a region not associated with the active site of the enzyme. Within the NNRTIs category, there is a set of inhibitors commonly referred to as 1,1,3-trioxo-thiadiazine (TTD) derivatives. Based on the structures and biodata of previous TDS analogs, three-dimensional (3D) quantitative structure–activity relationship (QSAR) studies have been performed which resulted in two reliable computational models, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) with r 2 values of 0.883 and 0.852 and q 2 values of 0.639 and 0.608, respectively. The predictive ability of the developed CoMFA and CoMSIA models was also confirmed by using a test (external validation) set comprised of eight molecules, with predicted r 2 value of 0.832 and 0.760, respectively. It is shown that the steric and electrostatic properties predicted by CoMFA contours and hydrophobic properties predicted by CoMSIA contours can be related to anti-HIV activity. These models are a significant guide to trace the features that really matter, especially with respect to design of novel compounds.Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of 1,1,3-trioxo-thiadiazine (TTDs) derivatives. The parameters indicated are responsible for increasing anti-HIV activity.
Starting Page	511
Ending Page	522
Page Count	12
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	18
Issue Number	7
e-ISSN	15548120
Language	English
Publisher	SP Birkhäuser Verlag Boston
Publisher Date	2009-01-21
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Anti-HIV 1,1,3-trioxo[1,2,4]-thiadiazines (TTDs) 3D QSAR CoMFA CoMSIA Cell Biology Biochemistry Pharmacology/Toxicology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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