Identification of Potential Antiviral Inhibitors from Hydroxychloroquine and 1,2,4,5-Tetraoxanes Analogues and Investigation of the Mechanism of Action in SARS-CoV-2Article Published on 2022-02-042022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, COVID19(2023년), SARS, [키워드] 6M0J ACE2 receptor Action analogue antimalarial Antiviral binding affinity biological activity carcinogenicity compounds COVID-19 database evaluated FIVE identification identify in vitro in vivo inhibitor Interaction intestinal investigated investigation mechanism of action molecular molecular docking molecular docking studies MPro PDB penetration pharmacokinetic Potential protease inhibitors receptor Receptor-binding domain risk SARS-CoV-2 selected Structure structures Virtual screening was performed was used were used [DOI] 10.3390/ijms23031781 PMC 바로가기 [Article Type] Article
Targeting SARS-CoV-2 Proteases for COVID-19 Antiviral DevelopmentChemistry Published on 2022-02-032022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] 3CLpro acute respiratory syndrome adopted antiviral drug antivirals approved biochemical assay candidate cells coronavirus COVID-19 Critical curtail death development Disease progression drug effective Evolution facilitate food highly pathogenic hospitalized patients Host IMPROVE Infection inhibition inhibitor inhibitory effect innate immune responses main protease maturation moderate MPro Occurrence Papain-like protease Peptide inhibitor PLPro Potential Prophylactic protease protease inhibitors Research SARS-CoV-2 SARS-CoV-2 protease sustained targeting targets therapeutic efficacy Treatment vaccination rate Vaccine Viral protein viral replication viral variant virus [DOI] 10.3389/fchem.2021.819165 PMC 바로가기 [Article Type] Chemistry
Remdesivir, Molnupiravir and Nirmatrelvir remain active against SARS-CoV-2 Omicron and other variants of concernArticle Published on 2022-02-012022-10-27 Journal: Antiviral Research [Category] COVID-19, [키워드] active against Alpha Antiviral antiviral activity antivirals Beta Cell Compound conserved Delta delta variant EIDD-1931 FIVE Gamma GFP GS-441524 high-content imaging in vitro Infection molnupiravir MPro Nirmatrelvir observation omicron other variant parent nucleoside Post-infection protease Protease inhibitor Remdesivir RNA polymerase SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 variants SARS-CoV2 serial dilution susceptible target gene target protein variants of concern Viral RNA virus VoC was determined [DOI] 10.1016/j.antiviral.2022.105252 PMC 바로가기 [Article Type] Article
Remdesivir, Molnupiravir and Nirmatrelvir remain active against SARS-CoV-2 Omicron and other variants of concernArticle Published on 2022-02-012022-10-27 Journal: Antiviral Research [Category] Coronavirus, COVID-19, COVID19(2023년), Fulltext, SARS, [키워드] active against Alpha Antiviral antiviral activity antivirals Beta Cell Compound conserved Delta delta variant EIDD-1931 FIVE Gamma GFP GS-441524 high-content imaging in vitro Infection molnupiravir MPro Nirmatrelvir observation omicron other variant parent nucleoside Post-infection protease Protease inhibitor Remdesivir RNA polymerase SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 variants SARS-CoV2 serial dilution susceptible target gene target protein variants of concern Viral RNA virus VoC was determined [DOI] 10.1016/j.antiviral.2022.105252 PMC 바로가기 [Article Type] Article
In vitro testing and computational analysis of specific phytochemicals with antiviral activities considering their possible applications against COVID-19Research article Published on 2022-02-012022-10-05 Journal: South African Journal of Botany [Category] 신약개발, 치료제, [키워드] Analysis Anti-inflammatory antioxidant Antioxidative antiviral activity Antiviral products antiviral property AutoDock Biflavonoid biflavonoids binding affinity biological activity calculate candidate Characteristics Chinese coefficient Compound compounds computational analysis COVID-19 docking docking score drug-likeness Effect electrostatic examined Features free radical identify in vitro Inflammation Interaction investigated LPS macrophages molecular MPro Partition proinflammatory mediator quantum SARS-CoV-2 scavenging selected stimulated suggested tested the SARS-CoV-2 virus thermodynamic was performed [DOI] 10.1016/j.sajb.2022.02.009 [Article Type] Research article
In silico evaluation of COVID-19 main protease interactions with honeybee natural products for discovery of high potential antiviral compoundsArticle Published on 2022-02-012022-10-05 Journal: Natural Product Research [Category] SARS, 신약개발, 치료제, [키워드] Antiviral Antiviral compound antiviral property binding energy carried clinical trial components Computational methods control sample COVID-19 drug Drug discovery Effect Effectiveness evaluate Features in vitro in vivo inhibitor Interaction ligands lowest molecular docking molecular dynamic simulations Molecular dynamics simulation MPro natural products pharmacokinetic protease Protein Research was obtained were used [DOI] 10.1080/14786419.2021.1974435 [Article Type] Article
Potential antiviral properties of antiplatelet agents against SARS-CoV-2 infection: an in silico perspectiveArticle Published on 2022-02-012023-07-06 Journal: Journal of Thrombosis and Thrombolysis [Category] COVID19(2023년), [키워드] antiplatelet COVID-19 Drug repurposing MPro SARS-CoV-2 spike [DOI] 10.1007/s11239-021-02558-5 PMC 바로가기
A dynamic simulation study of FDA drug from zinc database against COVID-19 main protease receptorCOVID-19 주요 프로테아제 수용체에 대한 아연 데이터베이스에서 FDA 약물의 동적 시뮬레이션 연구Article Published on 2022-02-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), MERS, SARS, 치료제, [키워드] accelerate approved binding calculated clinical study Compound compounds contagious COVID-19 database death drug drug candidate enzyme FDA FDA drugs FDA-approved drug FDA-approved drugs global public health globe Glu166 identify in silico Approach in vitro in vivo Initially lead library main protease MD simulation molecular molecular docking molecular dynamic simulation molecular dynamics MPro outbreak PCA protease provide receptor Research residue responsible RMSD RMSF SARS-CoV-2 selected Seven Spread trajectory was used Zinc ZINC database zinc database. [DOI] 10.1080/07391102.2020.1821785 PMC 바로가기 [Article Type] Article
Re-purposing of hepatitis C virus FDA approved direct acting antivirals as potential SARS-CoV-2 protease inhibitorsResearch article Published on 2022-02-012022-10-05 Journal: Journal of Molecular Structure [Category] 치료제, [키워드] acting Analysis Antiviral approach approved binding binding affinity binding energy binding site caused clinical trial correlation COVID-19 Cys145 Direct Direct Acting Antivirals (DAAs) docked docking drug drug re-purposing enzyme examined exhibiting FDA food Glu166 HCV hepatitis C hepatitis C virus HIS163 His41 homolog IC50 identify in silico inhibitor investigated MPro Mpro protease New coronavirus protease protease inhibitors provide Replication reported Repurposed drugs SARS-CoV-2 SARS-CoV-2 protease second Structure susceptible the SARS-CoV-2 therapeutic THR26 Treatment Vaccine viral infection worldwide pandemic Wuhan, China [DOI] 10.1016/j.molstruc.2021.131920 [Article Type] Research article
The potential role of procyanidin as a therapeutic agent against SARS-CoV-2: a text mining, molecular docking and molecular dynamics simulation approachSARS-CoV-2에 대한 치료제로서 프로시아니딘의 잠재적 역할: 텍스트 마이닝, 분자 도킹 및 분자 역학 시뮬레이션 접근Article Published on 2022-02-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 유전자 메커니즘, 치료법, [키워드] ACE2 affinity Analysis angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 approach arise binding energy calculated caused Cluster co-occurrence COVID COVID 19 Critical enzyme flavonoid Frequency Helicase Human hydrogen Hydrogen bond hydrogen bonds hydrophobic hydrophobic interaction hydrophobic interactions identify inhibit Interaction mechanism membrane molecular molecular docking molecular dynamics Molecular dynamics simulation Molecular mechanics MPro network network analysis Novel coronavirus nucleocapsid outbreak performed plant plants procyanidin procyanidin. Protein receptors Replication SARS-CoV-2 screened Spike protein Spike proteins surface area text text mining the SARS-CoV-2 therapeutic trimeric van der Waal Van der Waals van der Waals interactions virus [DOI] 10.1080/07391102.2020.1823887 PMC 바로가기 [Article Type] Article