Identification of 3-Nitro-2,4,6-trihydroxybenzamide Derivatives as Photosynthetic Electron Transport Inhibitors by QSAR and Pharmacophore Studies

Abstract

In the present investigation, quantitative structure-activity relationship (QSAR) analysis was performed on a data set consisting of structurally diverse compounds in order to investigate the role of their structural features on their photosynthetic electron transport Inhibitors. The best 2D-QSAR model was selected, having correlation coefficient r (2) = 0.8544 and cross-validated squared correlation coefficient q (2) = 0.7139 with external predictive ability of pred_r (2) = 0.7753. The results obtained in this study indicate that the presence of hydroxy and nitro groups, expressed by the SsOHcount and SddsN (nitro) count, is the most relevant molecular property determining efficiency of photosynthetic inhibitory. Molecular field analysis was used to construct the best k-nearest neighbor (kNN-MFA)-based 3D-QSAR model using SA-PLS method, showing good correlative and predictive capabilities in terms of [Formula: see text] and [Formula: see text]. The pharmacophore model includes three features viz. hydrogen bond donor, hydrogen bond acceptor, and one aromatic feature. The developed model was found to be predictive and can be used to design potent photosynthetic electron transport activities prior to their synthesis for further lead modification.

Pharmacophore modelling, QSAR study, molecular docking and insilico ADME prediction of 1,2,3-triazole and pyrazolopyridones as DprE1 inhibitor antitubercular agents

“…Validations of the developed models are carried out using different statistical parameters [26]. The validated models developed in this study help to optimize the lead compounds and provide information about the correlation between structural properties and activity [27]. Pharmacophore Modelling and Molecular Docking study are performed to understand and to interpret the binding interactions mechanism between the ligands and the receptor.…”