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

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Abstract

QSAR Analysis of Some Aryloxypropanolamine Analogues as Anticonvulsants

Author(s): Jitendra Fegade, Rajesh Chaudhari and Vijay Patil

Quantitative Structure Activity Relationship (QSAR) studies were conducted on aryloxypropanolamine analogues having anticonvulsant activity using combination of various electronic, steric, thermodynamic and topological descriptors. The van der waal energy, LUMO and connolly solvent excluded volume play significant role in anticonvulsant activity. The QSAR model was significantly improved after removal of outlier. The predictive ability of model was validated using a set of compounds that was not included in training set. These results should be applicable to the prediction of the activities of new aryloxypropanolamine analogues, as well as providing structural implications for designing potent and selective anticonvulsant agents.


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