One-pot synthesis, spectral characterization, biological evaluation, molecular docking studies and in silico ADME/Tox profiling of new 2,4,5 triaryl imidazole derivatives as anti tubercular agents.

Background: Tuberculosis still looms large on the global epidemiological radar and warrants continuous effort in the direction of developing new anti TB drugs to battle evolving resistance mechanisms of the causative agent Mycobacterium tuberculosis.

Methods: In the present paper, synthesis of n has been attempted. All the synthesized compounds were characterized by H-NMR, C-NMR, IR and Mass spectroscopy.

Induced fit docking, pharmacophore modeling, and molecular dynamic simulations on thiazolidinedione derivatives to explore key interactions with Tyr48 in polyol pathway.

To obtain a scientific thought and expedition to explore key interactions with Tyr48 in aldose reductase (ALR), combined study of pharmacophore modeling, induced fit docking, and dynamics studies were performed on ALR. A stereo chemically and energetically valid model of ALR-NADP+ complex was developed using homology modeling technique. Statistically a significant five point pharmacophore model was designed on a set of 54 thiazolidinedione derivatives with good external and internal predictive ability.