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Research Article

Academia Journal of Pharmacy and Pharmacology 8(12): 009-024, December 2020
DOI: 10.15413/ajpp.2020.0110
ISSN 2315-7828
©2020 Academia Publishing

Abstract

Theoretical affinities study of some hypothetical proposed triazoles derivatives with main enzymes responsible on inflammations and fungal infections.

Accepted 20th November, 2020

Attalah Rahma1, Smain Younes1, Bouchentouf Salim2,3*, Bellahouel-Benzine Salima4, Kambouche Nadia4

1Department of chemistry, Faculty of applied and Exact sciences, University of Oran1, BP 1524 EL Mnaouer, Algeria.
2Faculty of technology, University of Saida.
3Laboratory of Natural and Bioactive Products University of Tlemcen, Algeria.
4Laboratoire de Synthèse Organique Appliquée, Université Oran1, BP 1524 EL Mnaouer, Oran, Algérie

 

The triazole compounds constitute a very important pharmacological class which is subjected to constant development because of their different convincing therapeutic results. It is well established that triazole compounds give very good therapeutic results in treatment of fungal infections and inflammation. In our present study, we established a series of triazole compounds that we subjected to an in-silico study in order to identify new triazole compounds that may have fungicidal and anti-inflammatory effects. Molecular modeling through Molecular Docking was our workhorse to identify the best hypothetical molecules that could be candidates for drug development. We used the Molecular Operating Environment software (MOE) for the Docking study and the physicochemical properties calculation. We also used ChemDraw software to design the hypothetical compounds in 3D. The obtained results showed that the [5-((5-(1,3-oxazepan-3-yl)oxy)furan-2-yl)thio)-1-(1-(4-(hexyloxy)phenyl)-1H-1,2,3-triazol-4-yl)pentan-1-one] molecule was the best candidate which could have a dual role in the treatment of fungal infections and inflammation taking in account the Lipinski's rule. The obtained results are encouraging and merit further in-silico studies such as QSAR and QSPR before moving to synthesis and in vitro tests stage.

Key words: Triazoles deviratives, Drug design, fungal infection, inflammation, Docking, MOE.
 

This is an open access article published under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Cite this article as:

Rahma A, Younes S, Salim B, Salima BB, Nadia K (2018). Theoretical affinities study of some hypothetical proposed triazoles derivatives with main enzymes responsible on inflammations and fungal infections. Acad. J. Pharm. Pharmacol. 8(12): 009-024.

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