NDLI: 3D-QSAR studies of natural flavonoid compounds as reverse transcriptase inhibitors

Content Provider	Springer Nature Link
Author	Phosrithong, Narumol Samee, Weerasak Ungwitayatorn, Jiraporn
Copyright Year	2011
Abstract	The three-dimensional quantitative structure–activity relationship (3D-QSAR), comparative molecular field analysis (CoMFA), and comparative molecular similarity indices analysis (CoMSIA) were conducted on a series of 44 flavonoid compounds which exhibited in vitro avian myeloblastosis virus-reverse transcriptase (AMV-RT) inhibitory activity. The best predictive CoMFA model gives cross-validated r 2 (q 2) = 0.665, non-cross-validated r 2 = 0.983, standard error of estimate (S) = 0.047, and F = 357.438. The best CoMSIA model has q 2 = 0.685, non-cross-validated r 2 = 0.963, S = 0.070, and F = 159.764, including steric, electrostatic, hydrogen bond donor, and acceptor fields. The predictive ability of these models was validated by a set of 11 compounds that were not included in the training set. The calculated (predicted) and experimental inhibitory activities were well correlated. Both CoMFA and CoMSIA models suggest fruitful structural insight to design more active compounds. In order to investigate the activity against HIV 1-RT comparing with AMV-RT, the docking simulation of some flavonoids with HIV 1-RT was performed. The flavonoids with good AMV-RT inhibitory activity also showed good binding energies with HIV 1-RT.
Starting Page	559
Ending Page	567
Page Count	9
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	21
Issue Number	5
e-ISSN	15548120
Language	English
Publisher	Springer-Verlag
Publisher Date	2011-01-28
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	AMV reverse transcriptase Flavonoids Comparative molecular field analysis Comparative molecular similarity indices analysis Pharmacology/Toxicology Cell Biology Biochemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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