Docking, CoMFA, and CoMSIA analyses of phenoxy triazole derivatives as enoyl-ACP reductase inhibitors for Escherichia coli

Pyrrole Analogs as Novel Organic Molecules to Combat Tuberculosis

“…In our major research efforts on developing anti-TB drugs, we have designed novel entities based on pyrrole as a template in our synthetic protocol [1,2]. Our investigations include the well-designed molecular modeling studies in conjunction with our own laboratory experiments [3][4].…”

Novel Anti-Tubercular Compounds Based on Substituted 1,3,4-Thiadiazole are on the Uptrend

“…These new anti-TB drugs were synthesized based on 1,3,4-thiadiazoles as its analogs that are the well known antimicrobial agents due to the presence of toxophoric moiety, which exhibits a broad spectrum of biological activities. The recently developed pyrrolyl aryloxy thiadiazole derivatives as the effective antitubercular (anti-TB) have been well characterized and tested for their activities [1][2][3][4][5].…”

“…The computational strategies including three-dimensional quantitative structure-activity relationship (3D-QSAR) and molecular docking studies were performed on these as well as many other such compounds [1][2][3][4][5] that correlated well within silico analysis that are shown to be the potential target of pyrrolyl aryloxy thiadiazole derivatives. In all our recent studies, we have demonstrated SurflexDocking and comparative molecular field analysis (CoMFA) for activity prediction of pyrrolyl aryloxy thiadiazole derivatives that exhibit in vitro anti-TB activity.…”