JOURNAL OF PHARMACOLOGY AND
BIOMEDICINE
ISSN.2456-8244
The emergence of multidrug-resistant (MDR) pathogens has created an urgent need for novel antimicrobial agents. In this study, a series of 2-mercaptobenzothiazole derivatives containing chalcone moieties were synthesized through a multistep reaction pathway and characterized using IR, 1HNMR, and mass spectrometry. The compounds (7a–7e) were evaluated for antibacterial activity against Escherichia coli and Staphylococcus aureus using the disc diffusion method. Among the derivatives, compound 7d (bromo-substituted) exhibited the highest activity, with inhibition zones comparable to ciprofloxacin at 100 µg/mL, while hydroxyl-substituted derivative 7c showed poor activity. In silico docking studies revealed strong binding affinities of compounds 7a and 7d to DNA gyrase, supported by hydrogen bond interactions with ASN192 and LYS108 residues. SwissADME analysis indicated that compounds 7b, 7c, and 7e complied with Lipinski’s rule of five, suggesting favorable drug-likeness. Overall, the integration of synthetic, biological, and computational approaches highlights benzothiazole–chalcone hybrids as promising scaffolds for antimicrobial drug development.
NAMES:
ONLINE ISSN:24568244
Keywords: 2-Mercaptobenzothiazole, chalcone, DNA gyrase, docking, ADMET
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