A QSAR Modeling on Aurone Derivatives as Antimalarial Agents

Abstract

A quantitative structure activity relationship (QSAR) analysis was performed on several compound and aurone derivatives (1-16) and 17-21 compounds were used as internal and external tests, respectively. Studies have investigated aurone derivatives; however, for aurone compounds, QSAR analysis has not been conducted. The semi-empirical PM3 method of HyperChem for Windows 8.0 was used to optimise the aurone derivative structures to acquire descriptors. For 15 influential descriptors, the multilinear regression MLR analysis was conducted by employing the backward method, and four new QSAR models were obtained. According to statistical criteria, model 2 was the optimum QSAR model for predicting the inhibition concentration (IC50) theoretical value against novel aurone derivatives. The modelling of 40 (22-61) aurone compounds was achieved. Six novel compounds (54, 55, 58, 59, 60, and 61) were synthesized in a laboratory because the IC50 of these compounds was lower than that of chloroquine (IC50 = 0.14 μM).