Synthesis, molecular docking and QSAR studies of 2, 4-disubstituted thiazoles as antimicrobial agents.
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Date
2015-02
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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.
Description
Keywords
Antimicrobial, antifungal, antibacterial, 4-disbutituted thiazole, docking, QSAR
Citation
Arora Preeti, Narang Rakesh, Bhatia Sonam, Nayak Surendra Kumar, Singh Sachin Kumar, Narasimhan Balasubramanian. Synthesis, molecular docking and QSAR studies of 2, 4-disubstituted thiazoles as antimicrobial agents. Journal of Applied Pharmaceutical Science. 2015 Feb; 5(2): 28-42.