Molecular Modelling Studies of 1,4-Diaryl-2-Mercaptoimidazole Derivatives for Antimicrobial Potency

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Author(s): Nidhi Rani*, Randhir Singh.

Journal Name: Current Computer-Aided Drug Design

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Abstract:

Background: Imidazoles are considered as potent antimicrobial agents. In view of this 2-mercaptoimidazoles were synthesized and evaluated for antimicrobial study.

Method: Some new 2-mercaptoimidazoles 4a-r were synthesized using substituted aniline and substituted phenacyl bromides in the presence of anhydrous sodium carbonate or potassium carbonate and potassium thiocyanate under solvent-free conditions catalyzed by eco-friendly p-toluene sulfonic acid.

Result: The structure of compounds was evaluated on the basis of Infra red spectrocopy (IR), 1HNMR (proton nuclear magnetic resonance) and mass spectral studies. These novel compounds were screened for in- vitro antibacterial and antifungal potency against Staphyllococcus aureus, Escherichia coli, Pseudomonas aeruginosa, Candida albicans and Aspergillus niger. Further, the study rationalized by Molecular modeling studies. All the compounds were subjected to molecular modeling studies for inhibition of enzyme 14α-demethylase.

Conclusion: The compounds were found to be effective in inhibiting the growth of pathogens. The in- silico results depicted that, all the synthesized compounds have minimum binding energy and good affinity towards the active site and thus can be considered as good inhibitors of 14α-demethylase enzyme.

Keywords: Antibacterial, Antifungal, 14α-demethylase, Mercaptoimidazole, Molecular modeling

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Article Details

(E-pub Ahead of Print)
DOI: 10.2174/1573409915666181219124956
Price: $95

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