Molecular Docking &insilico Pharmacokinetic Parameters of Substituted Thiazolidin-4-ones as Anti-tubercular agents

Abstract

The InhA inhibitors perform a significant role in mycolic acid synthesis by blocking the fatty acid biosynthesis pathway. In this article, a molecular docking study followed by insilico pharmacokinetic parameters could be studied as an effective approach to detect newer enoylreductase inhibitors. Novel Thiazolidin-4-one derivatives were designed to perform molecular docking studies using Autodock-1.5.6 and identified the hit molecules. The hits were further evaluated for their drug likeliness using the SwissADME webserver. The binding affinity of the designed ligands towards InhA was selected based on binding affinities and interaction patterns. Almost all the compounds have good binding affinities in the range of -10.31 to -8.56 compared with that of cognate ligand -9.06. The results reveal that Thiazolidin-4-ones as InhA inhibitor and the compounds, 19, 17, 16, 15 with good binding affinities may produce significant anti-tubercular activity for further enhancement.