QSAR: EXPLORATION OF OXADIAZOLE DERIVATIVES AS A POTENT ANTIMICROBIAL AGENT Research Article
Priyanka Joshi, Ankur Kothari, Pankaj Bahrani, Shikha Agrwal, Nimita Manocha · 2012
A quantitative structure activity relationship study on a series of 2‐substituted‐1H benzimidazole, 1, 3, 4‐oxadiazole analogues (derivatives) was made using combination of various descriptors. Several statistical expressions were developed using multiple liner regression analysis. The best quantitative structure activity relationship models were further validated by Loo method of cross‐ validation. The study revealed that the Thermodynamic property, i.e., steric property like Shape Coefficient and Molecular Topological Index (MIT), contributed positively and Electronic property like Dipole (DPL) and Electronic Energy (EE) contributed negatively. The study suggested that substitution of group at R & R1 on oxadiazole ring by those groups which increase the Shape Coefficient and Molecular Topological Index which enhances the antimicrobial activity. Attempts are made to minimise Dipole and Electronic Energy for better biological activity. The quantitative structure activity relationship study provides important structural insights in designing of potent antimicrobial agents.