Article ; Online: Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology.
Journal of biomolecular structure & dynamics
2023 Volume 41, Issue 23, Page(s) 13923–13936
Abstract: ... and associated infection by MD simulation and network pharmacology approach. Molecular docking was ... 11,13 tetraene showed stable binding in MD simulation until 100 ns. Both 3β,12-diacetoxyabieta-6,8,11 ...
| Abstract | Since the first prevalence of COVID-19 in 2019, it still remains the most devastating pandemic throughout the world. The current research aimed to find potential natural products to inhibit the novel coronavirus and associated infection by MD simulation and network pharmacology approach. Molecular docking was performed for 39 natural products having potent anti-SARS-CoV activity. Five natural products showed high binding interaction with the viral main protease for the SARS-CoV-2 virus, where 3β,12-diacetoxyabieta-6,8,11,13 tetraene showed stable binding in MD simulation until 100 ns. Both 3β,12-diacetoxyabieta-6,8,11,13 tetraene and tomentin A targeted 11 common genes that are related to COVID-19 and interact with each other. Gene ontology development analysis further showed that all these 11 genes are attached to various biological processes. The KEGG pathway analysis also showed that the proteins that are targeted by 3β,12-diacetoxyabieta-6,8,11,13 tetraene and tomentin A are associated with multiple pathways related to COVID-19 infection. Furthermore, the ADMET and MDS studies reveals 3β,12-diacetoxyabieta-6,8,11,13 as the best-suited compound for oral drug delivery.Communicated by Ramaswamy H. Sarma. |
|---|---|
| MeSH term(s) | Humans ; SARS-CoV-2 ; COVID-19 ; Molecular Docking Simulation ; Network Pharmacology ; Biological Products/pharmacology ; Molecular Dynamics Simulation ; Protease Inhibitors/pharmacology |
| Chemical Substances | Biological Products ; Protease Inhibitors |
| Language | English |
| Publishing date | 2023-02-14 |
| Publishing country | England |
| Document type | Journal Article |
| ZDB-ID | 49157-3 |
| ISSN | 1538-0254 ; 0739-1102 |
| ISSN (online) | 1538-0254 |
| ISSN | 0739-1102 |
| DOI | 10.1080/07391102.2023.2176926 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
More links
Kategorien
In stock of ZB MED Cologne/Königswinter
| Zs.A 2093: Show issues | Location: Je nach Verfügbarkeit (siehe Angabe bei Bestand) bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular Jg. 1995 - 2021: Lesesall (1.OG) ab Jg. 2022: Lesesaal (EG) |
Order via subito
This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.