Seaweeds – Communicable Diseases Research

In Silico Screening of Bioactive Compounds of Representative Seaweeds to Inhibit SARS-CoV-2 ACE2-Bound Omicron B.1.1.529 Spike Protein Trimer

Article

Published on 2022-02-172022-10-30
Journal: Marine Drugs [Category] COVID-19, COVID19(2023년), SARS,

[키워드] Corallina officinalis Sargassum wightii ACE2 Alpha Alter Angiotensin-converting enzyme antibody antiviral drug B.1.1.529 BNT162b2 caffeic acid Compound compounds COVID-19 develop dietary supplement drug evade immunization infecting inhibit inhibitor inhibitory effect Interaction less manifested molecular docking analysis MOST mutated Mutation neutralization omicron omicron B.1.1529 Omicron variant Pathogenesis patients pharmacological phloretin PROTECT protein domains RBD receptor residue RMSD Sargassum SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 variants Screening seaweed Seaweeds severe disease spike spike glycoprotein suggested supported the receptor-binding domain therapeutic Transmissibility Transmission treat Treatment trimeric variant B.1.617.2
[DOI] 10.3390/md20020148 PMC 바로가기 [Article Type] Article

Dieckol and Its Derivatives as Potential Inhibitors of SARS-CoV-2 Spike Protein (UK Strain: VUI 202012/01): A Computational Study

Article

Published on 2021-04-252022-10-30
Journal: Marine Drugs [Category] COVID-19, SARS,

[키워드] accelerated ACE2 binding binding affinity complex Compound Computational approaches COVID-19 D614G mutation database derivative Dieckol drug candidate drug-likeness effective electrostatic electrostatic interactions evaluated form free energy high risk homology model hydrogen bonds hydrophobic interaction in silico in vitro in vivo inhibitor Interaction Marine-derived compounds molecular docking Molecular docking and simulation molecular dynamics morbidity and mortality mutated natural compounds pharmacokinetic physicochemical Potential Precision Protein rate of infection RBD RBD of SARS-CoV-2 Receptor binding domain residue SARS-CoV-2 SARS-CoV-2 variant screened Seaweeds spike Spike protein stability suggested the Spike United Kingdom Vaccine Vaccines Van variant Virtual screening Wuhan, China
[DOI] 10.3390/md19050242 PMC 바로가기 [Article Type] Article

Screening marine algae metabolites as high-affinity inhibitors of SARS-CoV-2 main protease (3CLpro): an in silico analysis to identify novel drug candidates to combat COVID-19 pandemic

Article

Published on 2020-11-212022-10-27
Journal: Applied Biological Chemistry [Category] COVID-19,

[키워드] 3CLpro Absorption Analysis binding energy Callophysin A catalytic clinical trials clinically complex Compound compounds Computational approaches COVID-19 COVID-19 pandemic Cys145 database dissemination docking docking affinity drug candidate excretion free energy His41 hydrogen bonds hydrophobic interactions identify in silico analysis in vitro in vivo indicated inhibitor inhibitors of SARS-CoV-2 Marine-derived compounds metabolite Molecular docking and simulation molecular dynamics pandemic protease residue Salt Bridge SARS-CoV-2 screened Screening Seaweeds stability Stage suggested Virtual screening was performed Wuhan
[DOI] 10.1186/s13765-020-00564-4 PMC 바로가기 [Article Type] Article