Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

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Abstract

Exploration of QSAR: Oxadiazole derivatives as antimicrobial agents

Author(s): S.R. Bishnoi, N. Kawathekar

A quantitative structure activity relationship study on a series of 2, 5-(substituted) 1, 3, 4- oxadiazole analogues was made using combination of various thermodynamic, steric, electronic and spatial descriptors. Several statistical expressions were developed using stepwise multiple liner regression analysis. The best quantitative structure activity relationship models were further validated by leave-one-out method of cross-validation. The study revealed that the Thermodynamic property, i.e., Steric property like Ovality and pMIZ, contributed positively and Electronic property like Dipole Moment contributed positively and EHOMO energy contributed negatively. The study suggested that substitution of group at R1 & R2 on oxadiazole ring by those groups which increase the electronic charge enhances the antimicrobial activity. The quantitative structure activity relationship study provides important structural insights in designing of potent antibacterial agents


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