Please use this identifier to cite or link to this item: https://ir.swu.ac.th/jspui/handle/123456789/14342
Title: 3D-QSAR studies of natural flavonoid compounds as reverse transcriptase inhibitors
Authors: Phosrithong N.
Samee W.
Ungwitayatorn J.
Keywords: flavonoid
RNA directed DNA polymerase inhibitor
article
comparative molecular field analysis
comparative molecular similarity indices analysis
molecular docking
quantitative structure activity relation
Issue Date: 2012
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 (AMVRT) 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. © Springer Science+Business Media, LLC 2011.
URI: https://ir.swu.ac.th/jspui/handle/123456789/14342
https://www.scopus.com/inward/record.uri?eid=2-s2.0-84861882886&doi=10.1007%2fs00044-011-9570-z&partnerID=40&md5=6d7fd078e5efc13807b9205aaa5a0184
ISSN: 10542523
Appears in Collections:Scopus 1983-2021

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