QSAR and Molecular docking Studies of oxadiazole ligated Pyrrole derivatives as Enol ACP co Reductase Inhibitors
Keywords:QSAR, drug design, molecular modelling, oxadiazole ligated pyrrole , Enol ACP co Reductase
In the present study, we have focused on use of molecular modeling techniques to design highly potent molecules that are
able to predict biological activities of anti-tubercular compounds. It includes the methodologies in constructing main
components of QSAR model, namely the methods for selection of informative descriptors, validating the model for
antitubercular activity prediction. It includes the methodologies in constructing main components of QSAR model, namely
the methods for selection of informative descriptors, validating the model for antitubercular activity prediction. Two
dimensional (2D) and three dimensional(3D) QSAR studies were performed for correlating chemical composition
Oxadiazole ligated pyrrole and receptor enol ACP co reductase inhibitory activity using Multiple Linear Regression
(MLR) Analysis and k Nearest Neighbor Molecular Field Analysis(kNN MFA), respectively. Rigorously validated QSAR
model is important to ensure that the model have acceptable predictive power. The developed QSAR models were found to
be statistically significant with respect to training (r2> 0.7), cross-validation (q2> 0.7), and external validation (pred_r2>
0.8).QSAR model was developed on a series of compounds containing Oxadiazole ligated pyrrole pharmacophore to
identify key structural fragments required around pyrrole pharmacophore for anti-tubercular activity.
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