Prediction of HIV-1 Protease Inhibitory Activity of (4-Hydroxy- 6-Phenyl-2-Oxo-2H-Pyran-3-yl) Thiomethanes: QSAR Study

Order of Publishing in Issue: 
4
Volume :3
Issue :2
April, 2009
Page No: 
149-154
Authors: 
V. Ravichandrana+, Abhishek K. Jaina, V.K. Mouryab and R. K. Agrawala*
Address: 
Department of Pharmaceutical Sciences, Dr. H. S. Gour University, Sagar (M.P.), India b Govt. College of Pharmacy, Osmanpura, Aurangabad, Maharashtra, India
Address: 
+Present Addres : Faculty of Pharmacy, AIMST University, Semeling - 08100, Kedah, Malaysia

Abstract:
In pursuit of better HIV-1 proteaseinhibitory agents, QSAR studies were performedon a series of (4-hydroxy-6-phenyl-2-oxo-2hpyran-3-yl) thiomethanes using WIN CAChe 6.1.Stepwise multiple linear regression analysis wasperformed to derive QSAR models which werefurther evaluated for statistical significance andpredictive power by internal and externalvalidation. The best QSAR model was selected,having correlation coefficient (R) = 0.923 andcross-validated squared correlation coefficient(q2) = 0.743. The developed best QSAR modelindicates that the hydrophobicity and ionizationpotential play an important role in the HIV-1protease inhibitory activities.

Keywords: 
QSAR; HIV-1 protease inhibitory activity; multiple linear regressions; thiomethane.
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