Publication: 3D-QSAR studies on chromone derivatives as HIV-1 protease inhibitors
2
0
Issued Date
2004
Resource Type
File Type
application/pdf
ISSN
222860
Other identifier(s)
2-s2.0-1542332782
Rights Holder(s)
Scopus
Bibliographic Citation
Journal of Molecular Structure. Vol 689, (2004), p.99-106
Suggested Citation
Ungwitayatorn J., Samee W., Pimthon J. 3D-QSAR studies on chromone derivatives as HIV-1 protease inhibitors. Journal of Molecular Structure. Vol 689, (2004), p.99-106. doi:10.1016/j.molstruc.2003.10.036 Retrieved from: https://hdl.handle.net/20.500.14740/6460
Author(s)
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 (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.
Subject(s)
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
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