当前位置：
X-MOL 学术
›
Chem. Phys. Lett.
›
论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-06-30 , DOI: 10.1016/j.cplett.2020.137751 Pius T Mpiana 1 , Koto-Te-Nyiwa Ngbolua 2, 3 , Damien S T Tshibangu 1 , Jason T Kilembe 1 , Benjamin Z Gbolo 2, 3 , Domaine T Mwanangombo 1 , Clement L Inkoto 2 , Emmanuel M Lengbiye 2 , Clement M Mbadiko 2 , Aristote Matondo 1 , Gedeon N Bongo 2 , Dorothée D Tshilanda 1
更新日期：2020-07-03
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-06-30 , DOI: 10.1016/j.cplett.2020.137751 Pius T Mpiana 1 , Koto-Te-Nyiwa Ngbolua 2, 3 , Damien S T Tshibangu 1 , Jason T Kilembe 1 , Benjamin Z Gbolo 2, 3 , Domaine T Mwanangombo 1 , Clement L Inkoto 2 , Emmanuel M Lengbiye 2 , Clement M Mbadiko 2 , Aristote Matondo 1 , Gedeon N Bongo 2 , Dorothée D Tshilanda 1
Affiliation
|
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.
京公网安备 11010802027423号