Oleanolic Acid, Ursolic Acid and Apigenin from Ocimum basilicum as Potential Inhibitors of the SARS-CoV-2 Main Protease: A Molecular Docking Study
Aristote Matondo
Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
Jason T. Kilembe
Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
Etienne M. Ngoyi
Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
Carlos N. Kabengele
Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
Giresse N. Kasiama
Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
Emmanuel M. Lengbiye
Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
Clement M. Mbadiko
Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
Clement L. Inkoto
Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
Gedeon N. Bongo
Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo and Department of Basic Sciences, Faculty of Medicine, University of Gbado-Lite, P.O Box 111, Gbado-Lite, Democratic Republic of the Congo.
Benjamin Z. Gbolo
Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo and Department of Basic Sciences, Faculty of Medicine, University of Gbado-Lite, P.O Box 111, Gbado-Lite, Democratic Republic of the Congo.
Clarisse M. Falanga
Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
Domaine T. Mwanangombo
Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
Daniel O. Opota
Faculty of Pharmaceutical Sciences, University of Kinshasa, Democratic Republic of Congo.
Damien S. T. Tshibangu
Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
Dorothée D. Tshilanda
Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
Koto-te-Nyiwa Ngbolua
Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo and Department of Basic Sciences, Faculty of Medicine, University of Gbado-Lite, P.O Box 111, Gbado-Lite, Democratic Republic of the Congo.
Pius T. Mpiana *
Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa XI, Democratic Republic of the Congo.
*Author to whom correspondence should be addressed.
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.
Keywords: Ocimum basilicum, COVID-19, hit compound, pharmacokinetic profile, SARS-CoV-2 main protease