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Volume 15
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10.3390/ph15020129
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Article

Antiviral Effects of Artemisinin and Its Derivatives against SARS-CoV-2 Main Protease: Computational Evidences and Interactions with ACE2 Allelic Variants

by
Riadh Badraoui
1,2,3,*,
Mongi Saoudi
4,
Walid S. Hamadou
1,
Salem Elkahoui
1,
Arif J. Siddiqui
1,
Jahoor M. Alam
1,
Arshad Jamal
1,
Mohd Adnan
1,
Abdel M. E. Suliemen
1,
Mousa M. Alreshidi
1,5,
Dharmendra K. Yadav
6,
Houcine Naïli
7 and
Hmed Ben-Nasr
8,*
1
Department of Biology, University of Ha’il, Ha’il 81451, Saudi Arabia
2
Laboratory of Histology-Cytology, Medicine Faculty of Tunis, University of Tunis El Manar, La Rabta, Tunis 1007, Tunisia
3
Laboratory of Histo-Embryology & Cytogenetics, Medicine Faculty of Sfax, University of Sfax, Sfax 3029, Tunisia
4
Department of Life Science, Faculty of Sciences of Sfax, University of Sfax, Sfax 3000, Tunisia
5
Molecular Diagnostic and Personalized Therapeutics Unit, University of Ha’il, Ha’il 81451, Saudi Arabi
6
College of Pharmacy, Gachon University of Medicine and Science, Hambakmoeiro 191, Yeonsu-gu, Incheon 21924, Korea
7
Laboratory of Solid State, Faculty of Sciences of Sfax, University of Sfax, Sfax 3000, Tunisia
8
Laboratory of Pharmacology, Medicine Faculty of Sfax, University of Sfax, Sfax 3029, Tunisia
*
Authors to whom correspondence should be addressed.
Pharmaceuticals 2022, 15(2), 129; https://doi.org/10.3390/ph15020129
Submission received: 27 December 2021 / Revised: 17 January 2022 / Accepted: 18 January 2022 / Published: 22 January 2022
(This article belongs to the Special Issue Antiviral Compounds in Medicinal Plants)
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Abstract

Fighting against the emergent coronavirus disease (COVID-19) remains a big challenge at the front of the world communities. Recent research has outlined the potential of various medicinal herbs to counteract the infection. This study aimed to evaluate the interaction of artemisinin, a sesquiterpene lactone extracted from the Artemisia genus, and its derivatives with the SARS-CoV-2 main protease. To assess their potential use against COVID-19, the interactions of the main active principle of Artemisia with the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) was investigated through in silico probing. Our results showed that artemesinin and its derivatives manifested good oral absorption and bioavailability scores (0.55). They potently bound to the Mpro site of action—specifically, to its Cys145 residue. The selected compounds established two to three conventional hydrogen bonds with binding affinities ranging between −5.2 and −8.1 kcal/mol. Furthermore, artemisinin interactions with angiotensin converting enzyme 2 (ACE2) were dependent on the ACE2 allelic variants. The best score was recorded with rs961360700. A molecular dynamic simulation showed sufficient stability of the artemisinin–Mpro complex on the trajectory of 100 ns simulation frame. These binding interactions, together with drug-likeness and pharmacokinetic findings, confirmed that artemisinin might inhibit Mpro activity and explain the ethnopharmacological use of the herb and its possible antiviral activity against SARS-CoV-2 infection inducing COVID-19. Nevertheless, it interacted differently with the various ACE2 allelic variants reported to bind with the SARS-CoV-2 spike protein.
Keywords: artemisinin; SARS-CoV-2; COVID-19; ACE2 allelic variants; computational approach; main protease (Mpro); molecular dynamics artemisinin; SARS-CoV-2; COVID-19; ACE2 allelic variants; computational approach; main protease (Mpro); molecular dynamics

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MDPI and ACS Style

Badraoui, R.; Saoudi, M.; Hamadou, W.S.; Elkahoui, S.; Siddiqui, A.J.; Alam, J.M.; Jamal, A.; Adnan, M.; Suliemen, A.M.E.; Alreshidi, M.M.; et al. Antiviral Effects of Artemisinin and Its Derivatives against SARS-CoV-2 Main Protease: Computational Evidences and Interactions with ACE2 Allelic Variants. Pharmaceuticals 2022, 15, 129. https://doi.org/10.3390/ph15020129

AMA Style

Badraoui R, Saoudi M, Hamadou WS, Elkahoui S, Siddiqui AJ, Alam JM, Jamal A, Adnan M, Suliemen AME, Alreshidi MM, et al. Antiviral Effects of Artemisinin and Its Derivatives against SARS-CoV-2 Main Protease: Computational Evidences and Interactions with ACE2 Allelic Variants. Pharmaceuticals. 2022; 15(2):129. https://doi.org/10.3390/ph15020129

Chicago/Turabian Style

Badraoui, Riadh, Mongi Saoudi, Walid S. Hamadou, Salem Elkahoui, Arif J. Siddiqui, Jahoor M. Alam, Arshad Jamal, Mohd Adnan, Abdel M. E. Suliemen, Mousa M. Alreshidi, and et al. 2022. "Antiviral Effects of Artemisinin and Its Derivatives against SARS-CoV-2 Main Protease: Computational Evidences and Interactions with ACE2 Allelic Variants" Pharmaceuticals 15, no. 2: 129. https://doi.org/10.3390/ph15020129

APA Style

Badraoui, R., Saoudi, M., Hamadou, W. S., Elkahoui, S., Siddiqui, A. J., Alam, J. M., Jamal, A., Adnan, M., Suliemen, A. M. E., Alreshidi, M. M., Yadav, D. K., Naïli, H., & Ben-Nasr, H. (2022). Antiviral Effects of Artemisinin and Its Derivatives against SARS-CoV-2 Main Protease: Computational Evidences and Interactions with ACE2 Allelic Variants. Pharmaceuticals, 15(2), 129. https://doi.org/10.3390/ph15020129

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