Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2011 Vol: 3 Issue: 6

Topological and Quantum chemical descriptors based Comparative Quantitative Structure-Activity Relationship of benzothiazole derivatives

Abstract

Comparative quantitative structure activity relationship study of twenty five benzothiazole derivatives has been presented. The study is mainly based on two sets of descriptors: topological descriptors and quantum chemical descriptors. For QSAR study, the structures of all the above compounds have been drawn and their geometries have been optimized with the help of CAChe software using PM3 Hamiltonian. The comparative study has shown that the best QSAR is constructed from quantum chemical properties: heat of formation, molecular weight, total energy and LUMO energy. Results emanated from this study show that these descriptors can be used as descriptors of biological activity.