One-Pot Green Synthesis of Novel Thiazolepyridine Conjugated Benzamides as Anti-Bacterial Agents and their Molecular Modelling Studies

Background: Thiazolepyridine scaffold is considered to be one of the prime constituents of many biologically significant chemical entities. Methods: A set of novel thiazolepyridine derived heterocyclic hybrids, N-phenyl-2-(thiazolo[5,4- b]pyridin-2-yl)benzamides were synthesized by one-pot three-component reaction of 3-aminopyridine-2- thiol, diethyl phthalate, and anilines in a mixture of ethanol and water using HCl as a catalyst. The developed synthetic protocol, which is sustainable and economical, includes the easy work-up procedure, nontoxic, shorter reaction times. This procedure leads to high reaction yields. Results: The synthesized derivatives were screened for their antibacterial activity on Staphylococcus aureus and Bacillus subtilis strains, and 4b,4e, and 4f exhibited moderate bacterial growth inhibition. Similarly, physiochemical properties and different target-based bioactivity scores have been predicted, and almost all the synthesized derivatives scores were found in the accepted range when compared with the standard values. Conclusion: Further structural modifications of the titled compounds would help to understand the structure- activity relations, to design safe and effective lead-like antibacterial agents.