Please use this identifier to cite or link to this item: https://ir.swu.ac.th/jspui/handle/123456789/15158
ชื่อเรื่อง: 3D-QSAR studies on chromone derivatives as HIV-1 protease inhibitors
ผู้แต่ง: Ungwitayatorn J.
Samee W.
Pimthon J.
Keywords: chromone derivative
proteinase inhibitor
article
calculation
comparative molecular field analysis
comparative molecular similarity indices analysis
electric activity
hydrogen bond
hydrophobicity
intermethod comparison
prediction
proteinase inhibition
quantitative structure activity relation
Human immunodeficiency virus 1
วันที่เผยแพร่: 2004
บทคัดย่อ: The three-dimensional quantitative structure-activity relationship (3D-QSAR) approach using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) was applied to a series of 30 chromone derivatives, a new class of HIV-1 protease inhibitors. The best predictive CoMFA model gives cross-validated r2 (q 2)=0.763, non-cross-validated r2=0.967, standard error of estimate (S)=5.092, F=90.701. The best CoMSIA model has q2=0.707, non-cross-validated r2=0.943, S=7.018, F=51.734, included steric, electrostatic, hydrophobic, and hydrogen bond donor fields. The predictive ability of these models was validated by a set of five compounds that were not included in the training set. The calculated (predicted) and experimental inhibitory activities were well correlated. The contour maps obtained from CoMFA and CoMSIA models were in agreement with the previous docking study for this chromone series. © 2003 Elsevier B.V. All rights reserved.
URI: https://ir.swu.ac.th/jspui/handle/123456789/15158
https://www.scopus.com/inward/record.uri?eid=2-s2.0-1542332782&doi=10.1016%2fj.molstruc.2003.10.036&partnerID=40&md5=26a72060bd952cd108727408b958371d
ISSN: 222860
Appears in Collections:Scopus 1983-2021

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