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Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease

Article scientifique 2020 Anglais

Résumé

Abstract 2020 has been highly affected by the COVID-19 outbreak. The urgent needs for a potent and effective drug for treatment of this malignance put pressure on researchers and scientists worldwide to develop potential drug or a vaccine to resist SARS-CoV-2. We report in this paper the assessment of the efficiency of thirty alkaloid compounds derived from African medicinal plants against the SARS-CoV-2 main protease through molecular docking and bioinformatics approaches. The results reveal four potential inhibitors (ligands 18, 21, 23 and 24) with the highest binding energies up to 12.26 kcal/mol with good profile of ADMET, as well as fully obey the Lipinski’s rule of five.

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A., T., Kilembe, J., Matondo, A., Yussuf, K., Nininahazwe, L., Nkatu, F., Tshingamb, M., Vangu, E., Kindala, J., Mihigo, S., Kayembe, S., Kafuti, Y., Clement, A., Taba, K. (2020). Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease. https://doi.org/10.21203/rs.3.rs-94752/v1

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Auteur(s)

Tunga Kuhana A. Jason T. Kilembe Aristote Matondo Khamis M. Yussuf Lauraine Nininahazwe Fils K. Nkatu Milka N. Tshingamb Emmanuel K. Vangu Junior T. Kindala Shetonde O. Mihigo S. J. Kayembe Yves S. Kafuti Agboyibor Clement Kalulu M. Taba

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