Molecular Modeling Investigation of Some New 2-mercaptoimidazoles

Title:Molecular Modeling Investigation of Some New 2-mercaptoimidazoles

Volume: 13 Issue: 1

Author(s): Nidhi Rani and Randhir Singh

Affiliation:

Keywords: Antibacterial, antifungal, imidazole, mercaptoimidazole, molecular modeling.

Abstract: Background: Docking study has become an important and interesting tool for the investigation of drug- receptor interaction. Computational methodologies have become a crucial component in the drug discovery programs which involves identification of target and lead along with their ADME and pharmacokinetic studies so as to obtain a potent lead.

Objective: Synthesis and Molecular modeling investigation of some new 2-mercaptoimidazoles.

Method: New 2- mercaptoimidazoles were synthesized via solid phase synthesis and were characterized by spectral studies i.e IR, 1NMR, Mass spectra and LC-MS. Compounds were screened for their antimicrobial potency via agar well diffusion assay against three bacterial strains and two fungal strains. Compounds were subjected to molecular docking studies for rationalization of their mode of action.

Results: 18 new imidazole derivatives having mercapto group (4a-r) were synthesized via solid phase synthesis and were characterized by spectral studies i.e IR, 1NMR, Mass spectra and LC-MS. All the compounds were found to possess promising antimicrobial potency. However, compounds 4j and 4k were found to be the most potent compounds of the series against al the tested strains. The in silcio molecular modeling study results indicated that all the compounds exhibited good affinity towards the active site and thus may be considered as good inhibitors of enzyme 14α-demethylase.

Conclusion: Thus, it may be concluded that the compounds are good inhibitors of enzyme 14α- demethylase and may be further investigated to obtain antimicrobial lead.

Cite this article as:

Rani Nidhi and Singh Randhir, Molecular Modeling Investigation of Some New 2-mercaptoimidazoles, Current Computer-Aided Drug Design 2017; 13 (1) . https://dx.doi.org/10.2174/1573409912666160915154939

DOI https://dx.doi.org/10.2174/1573409912666160915154939	Print ISSN 1573-4099
Publisher Name Bentham Science Publisher	Online ISSN 1875-6697