Synthesis, molecular docking and QSAR studies of 2, 4-disubstituted thiazoles as antimicrobial agents.

ABSTRACT

In present study a series of 2,4-disubstituted thiazole derivatives was synthesized and evaluated for their in vitro antibacterial and antifungal activities against B. subtilis, E. coli, S. aureus, C. albicans and A. niger by tube dilution method. The analysis of antimicrobial activity results indicated that the presence of NO2 and OCH3 groups at para position of phenyl group improved the antimicrobial activity significantly. Molecular docking studies also supported in vitro activity results and showed that NO2 and OCH3 groups containing compounds have greater affinity towards the target glucosamine-6-phosphate synthase. QSAR studies indicated that molecular connectivity index (2χv) and Kier’s shape index (α3) are the key parameters for antimicrobial activity of synthesized thiazole derivatives and can be cosidered as important factors for interaction with target site of different microorganisms. It is pertinent to note that multi-target QSAR models were more effectual in demonstrating the antimicrobial activity than one-target QSAR models.