Pyrazole, imidazole and triazole: In silico, docking and ADMET studies against SARS-CoV-2

Mounir Mohamed; Farid Abrigach; Sghir El Kadiri; Said Omar Said Hassane; Magda H Abdellattif; Rachid Touzani

doi:10.1016/j.matpr.2022.09.060

Pyrazole, imidazole and triazole: In silico, docking and ADMET studies against SARS-CoV-2

Mater Today Proc. 2023:72:3686-3695. doi: 10.1016/j.matpr.2022.09.060. Epub 2022 Sep 9.

Authors

Mounir Mohamed¹, Farid Abrigach¹, Sghir El Kadiri¹, Said Omar Said Hassane², Magda H Abdellattif³, Rachid Touzani¹

Affiliations

¹ University Mohammed Premier, Faculty of Sciences, Department of Chemistry, Laboratory of Applied Chemistry and Environment (LCAE), Oujda, Morocco.
² University of Comoros 2, Faculty of Sciences and Technology, Comoros.
³ College of Sciences, Taif University, CP 11099, Taif 21944, Saudi Arabia.

Abstract

The Coronavirus pandemic, Covid-19 and SARS-Cov-2 put multidisciplinary research by chemists, biologists, pharmacists and theorists necessary and primordial task to find new active biomolecules which will be beneficial for all humanity. The azoles drugs are electronic rich, they should be used with caution, and an understanding of their pharmacokinetic profile, safety, absorption, distribution, excretion, metabolism, toxicity, and drug-drug interaction profiles is important to provide effective and cure therapy. In these objectives and goals, twenty aromatic nitrogen heterocycle compounds were chosen for in silico, docking and AMET studies against SARS-CoV-2. In this paper with respect to the protein S of SARS-CoV-2 properties, the GAUSSIAN 09w program used in the semi-empirical method at the AM1 level with the optimization of the geometry of the structures. Then Toxicity and physicochemical properties were evaluated by AMET. Molecular docking investigations conducted; the binding affinities as well as interactions of the sieve compounds with the SRAS-CoV-2 protein Spike using PyRx software. In general, the preliminary results are fructuous and needs further in vitro testes.

Keywords: AMET; Imidazole; Pyrazole; SARS-CoV-2; Theoretical study; Triazole.

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