PM3 Method based QSAR Study of the Derivatives of Thiadiazole and Quinoxaline for Antiepileptic Activity using Quantum Mechanical and Energy Descriptors

QSAR analysis of the derivatives of thiadiazole and quinoxaline has been made for antiepileptic activity (pED50) using quantum mechanical and energy descriptors. The descriptors ionization potential, HOMO energy, LUMO energy, electron affinity, total energy, conformation minimum energy and log P have been used for QSAR analysis. The PM3 method has been employed for the calculation of descriptors. The best QSAR model has been obtained by using the descriptors electron affinity, total energy, conformation minimum energy and log P in which regression coefficient is 0.836651 and cross-validation coefficient is 0.761455. Also the single descriptor total energy is able to produce good QSAR model and hence the antiepileptic activity of any compound of the series can be predicted by calculating the value of total energy.