Synthesis, Antimicrobial Evaluation, and Molecular Docking of New Azole, Azine, Thiazole, and Chromene Derivatives

Novel heterocyclic compounds containing a benzothiazole moiety (2-16) were synthesized via the reaction of benzothiazole cyanoacetamide derivative (2) with different types of reagents. All compounds were characterized by H-1 NMR, MS, and IR techniques. The newly synthesized compounds were examined for their in vitro antibacterial activity against Gram-positive bacteria (Bacillus subtilis and Staphylococcus aureus), Gram-negative bacteria (Escherichia coil and Pseudomonas aeruginosa), and fungi (Candida albicans) microorganisms. Compounds (5, 6, 7, and 15) are promising antimicrobial agents and could be the lead compounds for more potent drugs. Binding modes of the synthesized compounds were analyzed by docking studies that showed good binding scores against the diverse amino acids of the two selected proteins (PDB Codes - 2EXB and 3HUN). The conducted docking studies were found to be consistent with antimicrobial results. Thus, the results indicate that the designed structures can be a potential lead as antimicrobial agents.

Automated summary

Novel heterocyclic compounds containing a benzothiazole moiety were synthesized and tested for their antimicrobial activity. Compounds 5, 6, 7, and 15 showed promising antimicrobial activity and could be potential lead compounds for more potent drugs. Docking studies confirmed the binding modes of the synthesized compounds and supported their antimicrobial activity, further validating the potential application of the designed structures.