Role of physico-chemical parameters in Quantitative Structure-Activity Relationship based modeling of CYP26A1 inhibitory activity

Abstract

Quantitative Structure-Activity Relationship (QSAR) studies were performed on CYP26A1 inhibitory activity using physico-chemical parameters like Balaban centric index (BAC), mean Weiner index (WA), Balaban distance connectivity index (J), information theoretic index (Id), zero order ( 0 Χ), first order ( 1 Χ) and second order ( 2 Χ) of molecular connectivity, polarizibility (Pz) and partition coefficient (log P) along with appropriate dummy parameter. The QSAR models were tested for their statistical significance and reliability by using leave one out cross validation method. Some significant models have been reported.