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Targeting 3CLpro and SARS-CoV-2 RdRp by Amphimedon sp. Metabolites: A Computational Study
| Content Provider | MDPI |
|---|---|
| Author | Shady, Nourhan Hayallah, Alaa Mohamed, Mamdouh Ghoneim, Mohammed Chilingaryan, Garri Al-Sanea, Mohammad Fouad, Mostafa Kamel, Mohamed Abdelmohsen, Usama |
| Copyright Year | 2021 |
| Description | 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. |
| Starting Page | 3775 |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules26123775 |
| Journal | Molecules |
| Issue Number | 12 |
| Volume Number | 26 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2021-06-21 |
| Access Restriction | Open |
| Subject Keyword | Molecules Medicinal Chemistry Covid-19 Coronavirus Molecular Docking Amphimedon Sp. Sponge |
| Content Type | Text |
| Resource Type | Article |
