dc.contributor.author | Sayın, Selin | |
dc.date.accessioned | 2021-12-29T06:47:15Z | |
dc.date.available | 2021-12-29T06:47:15Z | |
dc.date.issued | 2021 | en_US |
dc.identifier.citation | Sayin, S. (2021). In silico screening of short chain fatty acids from algae targeting ace2 receptor for sars-cov-2: Molecular docking and molecular dynamics simulation. Fresenius Environmental Bulletin, 30 (5), pp. 5119-5130. | en_US |
dc.identifier.uri | https://hdl.handle.net/20.500.12508/2013 | |
dc.description.abstract | Algae contain numerious bioactive compounds. Some of these compounds and their secondary metabolites show antioxidant, antiviral, anti-inflammatory and antifibrotic activities in vitro and in vivo. It is important for ethnopharmacology that algae can be used for the treatment of diseases. In this study, it was aimed to determine whether the SCFS formed as a result of the degradation of marine algae by microbiota can be effective in preventing the binding of SARS-CoV-2 virus between cellular ACE2 receptor via Spike protein by in silico methods. Molecular docking analyses of thirty-eight Short Chain Fatty Acids (SCFAs) from Algae were applied against ACE2 enzyme to define the mechanism of interaction at the molecular level. Furthermore, molecular dynamics simulation was exerted to probe the stability of angiotensin-converting enzyme 2 (ACE2) with the best selective compound 8. These studies have demonstrated that compound 8 showed selective inhibitory activity for ACE2. Based on this information, it may be possible to treat COVID-19 disease by developing more effective and selective ACE2 inhibitors. Combining the computational results, it is suggested that the reported complex may be a promising structure and maybe deserved more research as an antiviral drug. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Parlar Scientific Publications | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Ace2 inhibitors | en_US |
dc.subject | Algae | en_US |
dc.subject | Molecular docking | en_US |
dc.subject | Molecular dynamics simulation | en_US |
dc.subject | Sars-cov-2 | en_US |
dc.subject | Scfas | en_US |
dc.subject.classification | Environmental Sciences & Ecology | |
dc.subject.classification | SARS Virus | |
dc.subject.classification | Coronavirus | |
dc.subject.classification | Severe Acute Respiratory Syndrome | |
dc.subject.other | Microbiota | |
dc.subject.other | SARS coronavirus | |
dc.subject.other | Cell component | |
dc.subject.other | COVID-19 | |
dc.subject.other | Detection method | |
dc.subject.other | Drug | |
dc.subject.other | Enzyme | |
dc.subject.other | Enzyme activity | |
dc.subject.other | Fatty acid | |
dc.subject.other | Inhibition | |
dc.subject.other | Inhibitor | |
dc.subject.other | Molecular analysis | |
dc.subject.other | Protein | |
dc.subject.other | Severe acute respiratory syndrome | |
dc.subject.other | Simulated annealing | |
dc.subject.other | Simulation | |
dc.subject.other | Acute respiratory syndrome | |
dc.subject.other | Functional receptor | |
dc.subject.other | Coronavırus | |
dc.subject.other | Entry | |
dc.subject.other | Polysaccharide | |
dc.subject.other | Seaweed | |
dc.subject.other | Protein | |
dc.subject.other | Charmm | |
dc.subject.other | Tissue | |
dc.title | In silico screening of short chain fatty acids from algae targeting ace2 receptor for sars-cov-2: Molecular docking and molecular dynamics simulation | en_US |
dc.type | article | en_US |
dc.relation.journal | Fresenius Environmental Bulletin | en_US |
dc.contributor.department | Deniz Bilimleri ve Teknolojisi Fakültesi -- Deniz Teknolojileri Bölümü | en_US |
dc.identifier.volume | 30 | en_US |
dc.identifier.issue | 5 | en_US |
dc.identifier.startpage | 5119 | en_US |
dc.identifier.endpage | 5130 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.contributor.isteauthor | Sayın, Selin | |
dc.relation.index | Web of Science - Scopus | en_US |
dc.relation.index | Web of Science Core Collection - Science Citation Index Expanded | |