Mpiana Pius T, Ngbolua Koto-Te-Nyiwa, Tshibangu Damien S T, Kilembe Jason T, Gbolo Benjamin Z, Mwanangombo Domaine T, Inkoto Clement L, Lengbiye Emmanuel M, Mbadiko Clement M, Matondo Aristote, Bongo Gedeon N, Tshilanda Dorothée D
Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
Chem Phys Lett. 2020 Sep;754:137751. doi: 10.1016/j.cplett.2020.137751. Epub 2020 Jun 30.
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 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 , and ) with a clear preference of ligand that has the highest binding energy (-7.9 kcal/mol) and fully obeys the Lipinski's rule of five.
严重急性呼吸综合征冠状病毒2（SARS-CoV-2）是2019年底在中国出现的新型冠状病毒病的病原体。目前，尚无针对2019冠状病毒病（COVID-19）的有效治疗方法。我们在本研究中报告了十种分子与负责冠状病毒复制的主要蛋白酶（3CLpro）的分子对接研究。它们的分子模拟结果和药物代谢及毒性性质揭示了三种该酶的潜在抑制剂（配体、和），其中配体具有明显优势，其结合能最高（-7.9千卡/摩尔）且完全符合Lipinski的五规则。
