Molecular Modeling Targeting the ACE2 Receptor with Cannabis sativa 's Active Ingredients for Antiviral Drug Discovery against SARS-CoV-2 Infections.

Autor:	El Ouafi Z; Laboratory of Genomics and Bioinformatics, School of Pharmacy, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco., Rhalem W; Electronic Systems, Sensors and Nanobiotechnologies (E2SN), École Nationale Supérieure des Arts et Métiers (ENSAM), Mohammed V University, Rabat, Morocco., Habib N; Laboratory of Genomics and Bioinformatics, School of Pharmacy, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco., Idrissi Azami A; Laboratory of Genomics and Bioinformatics, School of Pharmacy, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco., Sehli S; Laboratory of Genomics and Bioinformatics, School of Pharmacy, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco., Al Idrissi N; Department of Surgery, School of Medicine, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco., Bakkali F; Toxicology Laboratory, School of Medicine, Mohammed VI University of Health Sciences (UM6SS) Casablanca, Casablanca, Morocco., Abderrazak R; National Center for Scientific and Technical Research (CNRST), Rabat, Morocco., Merzouki M; Bioengineering Laboratory, Faculty of Science and Technologies, University of Sultan Moulay Slimane, Beni Mellal, Morocco., Allali I; Laboratory of Human Pathologies Biology, Department of Biology, Faculty of Sciences, and Genomic Center of Human Pathologies, Faculty of Medicine and Pharmacy, Mohammed V University in Rabat, Rabat, Morocco., Amzazi S; Laboratory of Human Pathologies Biology, Department of Biology, Faculty of Sciences, and Genomic Center of Human Pathologies, Faculty of Medicine and Pharmacy, Mohammed V University in Rabat, Rabat, Morocco., Nejjari C; Department of Epidemiology and Biostatistics, International School of Public Health, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco.; Department of Epidemiology and Public Health, Faculty of Medicine, University Sidi Mohammed Ben Abdellah, Fes, Morocco., Ghazal H; Laboratory of Genomics and Bioinformatics, School of Pharmacy, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco.; Electronic Systems, Sensors and Nanobiotechnologies (E2SN), École Nationale Supérieure des Arts et Métiers (ENSAM), Mohammed V University, Rabat, Morocco.; National Center for Scientific and Technical Research (CNRST), Rabat, Morocco.
Jazyk:	angličtina
Zdroj:	Bioinformatics and biology insights [Bioinform Biol Insights] 2022 Dec 22; Vol. 16, pp. 11779322221145380. Date of Electronic Publication: 2022 Dec 22 (Print Publication: 2022).
DOI:	10.1177/11779322221145380
Abstrakt:	The emergence of a novel coronavirus that later on rendered a global pandemic, caused desperation within the communities and drove increased interest in exploring medicinal plant-based therapeutics to treat and prevent severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus infections. Many medicinal plants have been reported to have antiviral, anti-inflammatory, and immunomodulatory effects that hinder, cure, or ease the symptoms of COVID-19 infection. This exploratory study seeks to dock the active components of Cannabis sativa , a natural plant with several pharmacological and biological properties, with the angiotensin-converting enzyme II (ACE2) receptor. A total of 3 C. sativa active components have been found to bind to the ACE2 protein active site and could inhibit spike binding, although they do not compete directly with the receptor-binding domain (RBD) of SARS-CoV-2. 6-Prenylapigenin, cannabivarin (CBN-C3), and Δ8-tetrahydrocannabinolic acid-A (Δ8-THCA) have a greater affinity (-8.3, -8.3, and -8.0 kcal/mol, respectively) and satisfactory interaction with ACE2 than its inhibitor MLN-4760 (-7.1 kcal/mol). These potential drugs with higher affinity for the ACE2 receptor and adequate absorption, distribution, metabolism, excretion, and toxicity (ADMET) values are candidates for treating or preventing SARS-CoV-2 infections. In vitro and in vivo investigations are needed to evaluate further the efficacy and toxicity of these hit compounds. Competing Interests: The author(s) declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article. (© The Author(s) 2022.)
Databáze:	MEDLINE
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