Modeling of the Interaction of Flavanoids with GABA (A) Receptor Using PRECLAV (Property-Evaluation by Class Variables)

摘要

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.