Targeting 3CLpro and SARS-CoV-2 RdRp by Amphimedon sp. Metabolites: A Computational Study

被引：6

作者：

Shady, Nourhan Hisham ^{[1
]}

Hayallah, Alaa M. ^{[2
,3
]}

Mohamed, Mamdouh F. A. ^{[4
]}

Ghoneim, Mohammed M. ^{[5
,6
]}

Chilingaryan, Garri ^{[7
,8
]}

Al-Sanea, Mohammad M. ^{[9
]}

Fouad, Mostafa A. ^{[10
]}

Kamel, Mohamed Salah ^{[1
,10
]}

Abdelmohsen, Usama Ramadan ^{[1
,10
]}

机构：

[1] Deraya Univ, Fac Pharm, Dept Pharmacognosy, New Minia City 61111, Egypt

[2] Assiut Univ, Fac Pharm, Dept Pharmaceut Organ Chem, Assiut 71526, Egypt

[3] Sphinx Univ, Fac Pharm, Pharmaceut Chem Dept, New Assiut 71515, Egypt

[4] Sohag Univ, Fac Pharm, Dept Pharmaceut Chem, Sohag 82524, Egypt

[5] AlMaarefa Univ, Coll Pharm, Dept Pharm Practice, Ad Diriyah 13713, Saudi Arabia

[6] Al Azhar Univ, Fac Pharm, Dept Pharmacognosy, Cairo 11371, Egypt

[7] NAS RA, Inst Mol Biol, Yerevan 0014, Armenia

[8] Russian Armenian Univ, Inst Biomed & Pharm, Yerevan 0051, Armenia

[9] Jouf Univ, Coll Pharm, Dept Pharmaceut Chem, Aljouf 72341, Saudi Arabia

[10] Minia Univ, Fac Pharm, Dept Pharmacognosy, Al Minya 61519, Egypt

来源：

MOLECULES | 2021年 / 26卷 / 12期

关键词：

COVID-19; coronavirus; molecular docking; Amphimedon sp; sponge; ANTICANCER ACTIVITY; NATURAL-PRODUCTS; INHIBITORS; DESIGN; PROTEASE;

D O I：

10.3390/molecules26123775

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Since December 2019, novel coronavirus disease 2019 (COVID-19) pandemic has caused tremendous economic loss and serious health problems worldwide. In this study, we investigated 14 natural compounds isolated from Amphimedon sp. via a molecular docking study, to examine their ability to act as anti-COVID-19 agents. Moreover, the pharmacokinetic properties of the most promising compounds were studied. The docking study showed that virtually screened compounds were effective against the new coronavirus via dual inhibition of SARS-CoV-2 RdRp and the 3CL main protease. In particular, nakinadine B (1), 20-hepacosenoic acid (11) and amphimedoside C (12) were the most promising compounds, as they demonstrated good interactions with the pockets of both enzymes. Based on the analysis of the molecular docking results, compounds 1 and 12 were selected for molecular dynamics simulation studies. Our results showed Amphimedon sp. to be a rich source for anti-COVID-19 metabolites.

引用

页数：15

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