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Article

Pimenta dioica (L.) Merr. Bioactive Constituents Exert Anti-SARS-CoV-2 and Anti-Inflammatory Activities: Molecular Docking and Dynamics, In Vitro, and In Vivo Studies

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Department of Pharmacognosy, Faculty of Pharmacy, October 6 University (O6U), October 6 City, Giza 12585, Egypt
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Department of Biochemistry, Faculty of Pharmacy, October 6 University (O6U), October 6 City, Giza 12585, Egypt
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Center of Scientific Excellence for Influenza Viruses, National Research Centre (NRC), Dokki, Giza 12622, Egypt
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Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The British University in Egypt, Al-Sherouk City, Cairo-Suez Desert Road, Cairo 11837, Egypt
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Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University, Riyadh 84428, Saudi Arabia
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Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Cairo University, Cairo 11562, Egypt
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Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, October 6 University (O6U), October 6 City, Giza 12585, Egypt
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Department of Pharmaceutical Medicinal Chemistry, Faculty of Pharmacy, Horus University-Egypt, New Damietta 34518, Egypt
*
Authors to whom correspondence should be addressed.
These authors equally contributed to this work.
Academic Editors: Eduardo Sobarzo-Sánchez and Esra Küpeli Akkol
Molecules 2021, 26(19), 5844; https://doi.org/10.3390/molecules26195844
Received: 10 August 2021 / Revised: 19 September 2021 / Accepted: 20 September 2021 / Published: 27 September 2021
(This article belongs to the Special Issue Natural Products for COVID-19: Prevention and Treatment)
In response to the urgent need to control Coronavirus disease 19 (COVID-19), this study aims to explore potential anti-SARS-CoV-2 agents from natural sources. Moreover, cytokine immunological responses to the viral infection could lead to acute respiratory distress which is considered a critical and life-threatening complication associated with the infection. Therefore, the anti-viral and anti-inflammatory agents can be key to the management of patients with COVID-19. Four bioactive compounds, namely ferulic acid 1, rutin 2, gallic acid 3, and chlorogenic acid 4 were isolated from the leaves of Pimenta dioica (L.) Merr (ethyl acetate extract) and identified using spectroscopic evidence. Furthermore, molecular docking and dynamics simulations were performed for the isolated and identified compounds (14) against SARS-CoV-2 main protease (Mpro) as a proposed mechanism of action. Furthermore, all compounds were tested for their half-maximal cytotoxicity (CC50) and SARS-CoV-2 inhibitory concentrations (IC50). Additionally, lung toxicity was induced in rats by mercuric chloride and the effects of treatment with P. dioca aqueous extract, ferulic acid 1, rutin 2, gallic acid 3, and chlorogenic acid 4 were recorded through measuring TNF-α, IL-1β, IL-2, IL-10, G-CSF, and genetic expression of miRNA 21-3P and miRNA-155 levels to assess their anti-inflammatory effects essential for COVID-19 patients. Interestingly, rutin 2, gallic acid 3, and chlorogenic acid 4 showed remarkable anti-SARS-CoV-2 activities with IC50 values of 31 µg/mL, 108 μg/mL, and 360 µg/mL, respectively. Moreover, the anti-inflammatory effects were found to be better in ferulic acid 1 and rutin 2 treatments. Our results could be promising for more advanced preclinical and clinical studies especially on rutin 2 either alone or in combination with other isolates for COVID-19 management. View Full-Text
Keywords: Pimenta; rutin; anti-SARS-CoV-2; docking and dynamics simulations; in vitro and in vivo studies Pimenta; rutin; anti-SARS-CoV-2; docking and dynamics simulations; in vitro and in vivo studies
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MDPI and ACS Style

El Gizawy, H.A.; Boshra, S.A.; Mostafa, A.; Mahmoud, S.H.; Ismail, M.I.; Alsfouk, A.A.; Taher, A.T.; Al-Karmalawy, A.A. Pimenta dioica (L.) Merr. Bioactive Constituents Exert Anti-SARS-CoV-2 and Anti-Inflammatory Activities: Molecular Docking and Dynamics, In Vitro, and In Vivo Studies. Molecules 2021, 26, 5844. https://doi.org/10.3390/molecules26195844

AMA Style

El Gizawy HA, Boshra SA, Mostafa A, Mahmoud SH, Ismail MI, Alsfouk AA, Taher AT, Al-Karmalawy AA. Pimenta dioica (L.) Merr. Bioactive Constituents Exert Anti-SARS-CoV-2 and Anti-Inflammatory Activities: Molecular Docking and Dynamics, In Vitro, and In Vivo Studies. Molecules. 2021; 26(19):5844. https://doi.org/10.3390/molecules26195844

Chicago/Turabian Style

El Gizawy, Heba A., Sylvia A. Boshra, Ahmed Mostafa, Sara H. Mahmoud, Muhammad I. Ismail, Aisha A. Alsfouk, Azza T. Taher, and Ahmed A. Al-Karmalawy 2021. "Pimenta dioica (L.) Merr. Bioactive Constituents Exert Anti-SARS-CoV-2 and Anti-Inflammatory Activities: Molecular Docking and Dynamics, In Vitro, and In Vivo Studies" Molecules 26, no. 19: 5844. https://doi.org/10.3390/molecules26195844

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