Identification of Potential Inhibitor Targeting InhA, Molecular Docking, ADMET, Molecular Dynamic Simulation and Antibacterial Activity of Thiazolidinone Derivatives: A Computational Approach

Abstract

This study was performed to examine molecular docking of newly synthesised thiazolidinone compounds and discover potential InhA inhibitors. MIC screening produced thiazolidinone derivatives for Staphylococcus aureus illness. KBr pellet FT-IR spectra were collected on a Thermo Nicolet AVATAR-330 spectrometer. Bruker obtained 400 MHz 1H spectra of all chemicals in DMSO-d6. Five 4 thiazolidinone derivatives:4-(4-oxo-2-phenylthiazolidin-3yl)amino)benzyl)oxazolidin-2-one(8), ((2-(4 chlorophenyl)-4oxothiazolidin-3yl)amino)benzyl)- oxazolidin-2-one(9), ((2-(4-fluorophenyl)-4-oxothiazolidin-3 yl)amino)benzyl)oxazolidin-2-one(10), 4-(4-((4-oxo2-(p-tolyl)thiazolidin-3yl)amino)benzyl)oxazolidin-2-one(11) and 4-(4-((2-(4 methoxyphenyl)-4-oxothiazolidin3yl)amino)benzyl)oxazolidin-2-one(12) docked due to its vast biological usefulness. Molecular docking, ADMET, TOPKAT Toxicity, and molecular dynamic simulation were used to estimate drug-likeness for 1QG6. MIC screening of synthesised thiazolidinone derivatives against Staphylococcus aureus through disc diffusion. Molecular docking studies examining the inhibitory effect of produced substances suggest testing for MIC antibacterial activity. Compound 12's antibacterial activity against Staphylococcus aureus is compared to Ampicillin and Cefixime. Compound 12 is utilised as an alternate medication for Staphylococcus aureus