Author(s)

Vijay K. Agrawal, Basheerulla Shaik, Padmakar V. Khadikar, Shalini Singh

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Quantitative Structure-Activity Relationship (2D-QSAR) models for binding affinity constants (log Ki) of 78 flavanoid ligands towards the benzodiazepine site of GABA (A) receptor complex were estimated using the PRECLAV (Property-Evaluation by Class Variables) program. The best MLR equation with nine PRECLAV descriptors has R² = 0.843 and R²_C = 0.782. Attempt is also made for obtaining 2D-QSAR model using NCSS software. The comparison of the results indicated that the PRECLAV method is very efficient in detecting structure-activity correlation with good predictive power.

PRECLAV, NCSS, Regression Analysis, Cross-Validation, GABA, Flavanoids

V. Agrawal, B. Shaik, P. Khadikar and S. Singh, "Modeling of the Interaction of Flavanoids with GABA (A) Receptor Using PRECLAV (Property-Evaluation by Class Variables)," Pharmacology & Pharmacy, Vol. 2 No. 4, 2011, pp. 271-281. doi: 10.4236/pp.2011.24035.