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Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study.

ABSTRACT: SARS-CoV-2 is the pathogen agent of the new corona virus disease that appeared at the end of 2019 in China. There is, currently, no effective treatment against COVID-19. We report in this study a molecular docking study of ten Aloe vera molecules with the main protease (3CLpro) responsible for the replication of coronaviruses. The outcome of their molecular simulation and ADMET properties reveal three potential inhibitors of the enzyme (ligands 6, 1 and 8) with a clear preference of ligand 6 that has the highest binding energy (-7.9 kcal/mol) and fully obeys the Lipinski's rule of five.

SUBMITTER: Mpiana PT

PROVIDER: S-EPMC7833182 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study.

Mpiana Pius T PT Ngbolua Koto-Te-Nyiwa KT Tshibangu Damien S T DST Kilembe Jason T JT Gbolo Benjamin Z BZ Mwanangombo Domaine T DT Inkoto Clement L CL Lengbiye Emmanuel M EM Mbadiko Clement M CM Matondo Aristote A Bongo Gedeon N GN Tshilanda Dorothée D DD

Chemical physics letters 20200630

SARS-CoV-2 is the pathogen agent of the new corona virus disease that appeared at the end of 2019 in China. There is, currently, no effective treatment against COVID-19. We report in this study a molecular docking study of ten Aloe vera molecules with the main protease (3CLpro) responsible for the replication of coronaviruses. The outcome of their molecular simulation and ADMET properties reveal three potential inhibitors of the enzyme (ligands 6, 1 and 8) with a clea ...[more]

PMID: 33518775

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