TITLE:
Modeling of the Interaction of Flavanoids with GABA (A) Receptor Using PRECLAV (Property-Evaluation by Class Variables)
AUTHORS:
Vijay K. Agrawal, Basheerulla Shaik, Padmakar V. Khadikar, Shalini Singh
KEYWORDS:
PRECLAV, NCSS, Regression Analysis, Cross-Validation, GABA, Flavanoids
JOURNAL NAME:
Pharmacology & Pharmacy,
Vol.2 No.4,
October
18,
2011
ABSTRACT: 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 R2C = 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.