Publication: 3D-QSAR studies on chromone derivatives as HIV-1 protease inhibitors
Issued Date
2004-02-03
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ISSN
00222860
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2-s2.0-1542332782
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Molecular Structure. Vol.689, No.1-2 (2004), 99-106
Suggested Citation
Jiraporn Ungwitayatorn, Weerasak Samee, Jutarat Pimthon 3D-QSAR studies on chromone derivatives as HIV-1 protease inhibitors. Journal of Molecular Structure. Vol.689, No.1-2 (2004), 99-106. doi:10.1016/j.molstruc.2003.10.036 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/21226
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Title
3D-QSAR studies on chromone derivatives as HIV-1 protease inhibitors
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Abstract
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(q2)=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.