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

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Title Oleanolic Acid, Ursolic Acid and Apigenin from Ocimum basilicum as Potential Inhibitors of the SARS-CoV-2 Main Protease: A Molecular Docking Study
Creator Matondo, Aristote
Kilembe, Jason T.
Ngoyi, Etienne M.
Kabengele, Carlos N.
Kasiama, Giresse N.
Lengbiye, Emmanuel M.
Mbadiko, Clement M.
Inkoto, Clement L.
Bongo, Gedeon N.
Gbolo, Benjamin Z.
Falanga, Clarisse M.
Mwanangombo, Domaine T.
Opota, Daniel O.
Tshibangu, Damien S. T.
Tshilanda, Dorothée D.
Ngbolua, Koto-te-Nyiwa
Mpiana, Pius T.
Description 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.
Publisher International Journal of Pathogen Research
Date 2021-03-01
Type info:eu-repo/semantics/article
Format application/pdf
Identifier http://journalijpr.com/index.php/IJPR/article/view/30156
Source International Journal of Pathogen Research; 2021 - Volume 6 [Issue 2]; 1-16
Language eng
Relation http://journalijpr.com/index.php/IJPR/article/view/30156/56586
Rights Copyright (c) 2021 Matondo et al.; This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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