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

被引：43

作者：

Mpiana, Pius T. ^{[1
]}

Ngbolua, Koto-te-Nyiwa ^{[2
,3
]}

Tshibangu, Damien S. T. ^{[1
]}

Kilembe, Jason T. ^{[1
]}

Gbolo, Benjamin Z. ^{[2
,3
]}

Mwanangombo, Domaine T. ^{[1
]}

Inkoto, Clement L. ^{[2
]}

Lengbiye, Emmanuel M. ^{[2
]}

Mbadiko, Clement M. ^{[2
]}

Matondo, Aristote ^{[1
]}

Bongo, Gedeon N. ^{[2
]}

Tshilanda, Dorothee D. ^{[1
]}

机构：

[1] Univ Kinshasa, Dept Chem, Fac Sci, POB 190, Kinshasa 11, DEM REP CONGO

[2] Univ Kinshasa, Fac Sci, Dept Biol, POB 190, Kinshasa 11, DEM REP CONGO

[3] Univ Gbado Lite, Fac Med, Dept Basic Sci, POB 111, Gbado Lite, DEM REP CONGO

来源：

CHEMICAL PHYSICS LETTERS | 2020年 / 754卷

关键词：

Molecular docking; SARS-CoV-2; Aloe vera; COVID-19; Antiviral activity; ADMET properties; SARS-COV; CORONAVIRUS;

D O I：

10.1016/j.cplett.2020.137751

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：7

共 49 条

[1] New bioactive compounds from Aloe hijazensis [J].