3D QSAR Based Study of Potent Growth Inhibitors of Terpenes as Antimycobacterial Agents

摘要

The comparative molecular field analysis (CoMFA) based on three dimensional quantitative structure–activityrelationship (3D-QSAR) studies were carried out employing, natural terpenes as potent antimycobacterial agents. The bestprediction were obtained with a CoMFA standard model (q2 = 0.569, r2 = 0.999) using steric, electrostatic, hydrophobicand hydrogen bond donor fields. In the current study, a 3D QSAR model of natural product terpenes and their related derivativeas antimycobacterial agents was developed. The resulted model exhibits wide-ranging in vitro potency towardsMycobacterium tuberculosis, with minimum inhibitory concentrations (MIC) from 0.25 μg/ml saringosterol through 200μg/ml diaporthein A. In order to establish structure–activity relationships, 3D-QSAR studies were carried out usingCoMFA for natural terpenes (secondary metabolite of plant origin products) as potent antitubercular agents. The in vitroMinimum Inhibitory Concentration (MIC) data against M. tuberculosis (Mtb) were used. The study was conducted usingtwenty four compounds. A QSAR model was developed using a training set of sixteen compounds and the predictiveability of the QSAR model was assessed employing a test set of eight compounds. The resulting contour maps producedby the best CoMFA models were used to identify the structural features relevant to the biological activity in this series ofnatural terpenes.