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QSAR Studies of 3,3′‐(Substituted‐Benzylidene)‐Bis‐4‐Hydroxycoumarin, Potential HIV‐1 Integrase Inhibitor
Author(s) -
Li BoJian,
Chiang ChihChia,
Hsu LingYih
Publication year - 2010
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201000103
Subject(s) - chemistry , quantitative structure–activity relationship , homo/lumo , integrase , integrase inhibitor , stereochemistry , 4 hydroxycoumarin , molecular descriptor , human immunodeficiency virus (hiv) , organic chemistry , biochemistry , molecule , virology , antiretroviral therapy , viral load , gene , catalysis , biology
A series of biscoumarins against HIV‐1 integrase was subjected to quantitative structure‐activity relationship (QSAR) analysis. The result of the study showed that the inhibitory activity, as determined in the cell culture model, was highly correlated with the electronic (LUMO) and lipophilic effects exhibited by the substitution (R). The relationship can be expressed by the following regression equation: pIC50 = −1.903 (± 1.962) + 0.442 (± 0.066) logP − 4.504 (± 1.788) ε LUMO .