In silico Molecular Docking Analysis of Some 3,5-disubstituted-2,4-thiazolidinediones as Antimicrobial Agents

The rise of multi-drug-resistant pathogens makes infections increasingly difficult to treat, highlighting an urgent need for novel therapeutic agents. Thiazolidinedione a key five-membered heterocyclic compound, has shown a broad range of biological activities in medicinal chemistry. In response to this need, we designed a series of 3,5-disubstituted-2,4-thiazolidinedione drug conjugates. We subjected them to in silico molecular docking analysis as MurB enzyme inhibitors, an essential enzyme involved in the synthesis of bacterial cellwall. Out of the Fifteen compounds designed, based on structure-activity relationship (SAR) insights, molecular docking studies, compounds III c, III d, III m exhibited better Glide d score than the standard ciprofloxacin and compound III m exhibited the highest d score -5.866kcal/ mol and a binding energy -50.6788kcal/ mol. In silico pharmacokinetic studies exhibited that all the molecules followed Lipinski Rule of five. Thus, the conjugate III m is proposed to serve as a prominent candidate for further experimental evaluation as an antibacterial agent.