STRUCTURAL OPTIMIZATION OF 6 SUBSTITUTED 2-AMINOBENZOTHIAZOLE DERIVATIVES AS ANTIFUNGAL AGENTS

Abstract

In the present research fifteen analogues of 6 substituted 2-aminobenzothiazole derivatives displaying variable inhibition of Candida albicans were subjected to quantitative structure activity relationship analysis. Various thermodynamic, electronic and steric parameters were calculated using Chem 3D package of molecular modeling software Chemoffice 8.0. QSAR models were generated employing sequential multiple regression method using in-house statistical program VALSTAT. Statistically significant models with R-values(0.984), R2-(0.9699) and Q2 (0.848) were obtained. Models were validated using leave one out and bootstrapping methods. Results obtained shows that partition coefficient, HOMO energy and VDW Energy are contributing to biological activity. Findings of present study reveals that substituents those alters partition coefficient, HOMO energy and VDW Energy of molecule results in increase in antifungal potency.