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QSAR of human factor Xa inhibitor
N2-aroylanthranilamides using principal component factor
analysis.
Roy K, De AU, Sengupta
C.
Department of Pharmaceutical Technology, Jadavpur
University, Calcutta, India. [email protected]
Quantitative
structure-activity relationship (QSAR) study of human factor Xa
inhibitor N2-aroylanthranilamides, recently reported by Yee et al. (J.
Med. Chem., 43, 873-882), has been performed using principal component
factor analysis as the preprocessing step. The study reveals that
presence of electron-donating R2 substituent at the para position (with
respect to the amide linkage) is conducive to the binding affinity,
whereas a meta R2 substituent decreases the affinity. Again,
electron-donating R1 substituents with less bulk and optimum
hydrophilic-lipophilic balance (particularly, methyl and methoxy groups)
favor the activity. The study further suggests that electron-withdrawing
R3 substituents are detrimental for the activity, whereas bulkier R4
substituents (particularly NHSO2Me group) increase the
activity.
PMID: 12375629 [PubMed - in process]
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