Oleanolic Acid, Ursolic Acid and Apigenin from Ocimum basilicum as Potential Inhibitors of the SARS-CoV-2 Main Protease: A Molecular Docking Study

Matondo, Aristote and Kilembe, Jason T. and Ngoyi, Etienne M. and Kabengele, Carlos N. and Kasiama, Giresse N. and Lengbiye, Emmanuel M. and Mbadiko, Clement M. and Inkoto, Clement L. and Bongo, Gedeon N. and Gbolo, Benjamin Z. and Falanga, Clarisse M. and Mwanangombo, Domaine T. and Opota, Daniel O. and Tshibangu, Damien S. T. and Tshilanda, Dorothée D. and Ngbolua, Koto-te-Nyiwa and Mpiana, Pius T. (2021) Oleanolic Acid, Ursolic Acid and Apigenin from Ocimum basilicum as Potential Inhibitors of the SARS-CoV-2 Main Protease: A Molecular Docking Study. International Journal of Pathogen Research, 6 (2). pp. 1-16. ISSN 2582-3876

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Abstract

Aim: The present study aims at identifying potential inhibitors from a set of ten compounds from Ocimum basilicum against the SARS-CoV-2 main protease, the chymotrypsin-like protease (3CLpro).

Materials and Methods: Computational studies by molecular docking (Autodock tool) were used to obtain the scoring function of ten phytochemicals in interaction with the SARS-CoV-2 main protease. The pharmacokinetic behavior of the high-docking score compounds was addressed by using SwissADME and pkCSM webservers.

Results: Three high-docking score ligands were identified as hit compounds mainly the oleanolic acid (-8.55 kcal/mol), the ursolic acid (-8.21 kcal/mol) and apigenin (-7.52 kcal/mol). Their pharmacokinetic profile revealed that they have good therapeutic profile of druggability and safe. The biological activities of the three compounds especially their anti-inflammatory properties in relation with the excessive production of proinflammatory cytokines in the most severe form of the COVID-19 were also highlighted.

Conclusion: COVID-19 outbreak is a serious public health threat that requires immediate action. In order to combat this pandemic, several strategies are used and the identification of potential inhibitors of the main protease of the virus is one of the widely used strategies. Here, three potential inhibitors from Ocimum basilicum plant (leaves) were pinpointed. Further in-vitro and in-vivo studies are needed that will clarify the role of Ocimum basilicum for the management of COVID-19 disease.

Item Type: Article
Subjects: Research Scholar Guardian > Biological Science
Depositing User: Unnamed user with email support@scholarguardian.com
Date Deposited: 31 Jan 2023 11:56
Last Modified: 02 Jan 2024 12:52
URI: http://science.sdpublishers.org/id/eprint/88

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