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.
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页数：15
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