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Abstract

QSAR study of the derivatives of thiadiazole and quinoxaline has been performed for the antiepileptic activity using the topological descriptors viz., molar refractivity, shape index (basic kappa, order 1), shape index (basic kappa, order 2), shape index (basic kappa, order 3), valence connectivity index (order 0, standard), valence connectivity index (order 1, standard) and valence connectivity index (order 2, standard). In the best QSAR model, the descriptors are molar refractivity, shape index (basic kappa, order 1), shape index (basic kappa, order 3) and valence connectivity index (order 0, standard). In this QSAR model, the regression coefficient is 0.872435 and cross-validation coefficient is 0.832189, which indicate that this QSAR model can be used to predict the antiepileptic activity of any compound belonging to this series. QSAR model developed using single descriptor shape index (basic kappa, order 1) or shape index (basic kappa, order 3) or valence connectivity index (order 2, standard) also has good predictive power.

Keywords

QSAR models Thiadiazole Quinoxaline Descriptors Antiepileptic activity Computational chemistry.

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Kumar Mishra, D., Singh, A., Mishra, S., Singh, P., & Singh, A. (2022). PM3 Method based QSAR Study of the Derivatives of Thiadiazole and Quinoxaline for Antiepileptic Activity using Topological Descriptors. Asian Journal of Organic & Medicinal Chemistry, 7(1), 99–110. https://doi.org/10.14233/ajomc.2022.AJOMC-P370
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