Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddingsArticle Published on 2023-12-012022-11-15 Journal: Journal of Enzyme Inhibition and Medicinal Chemist [Category] 치료제, [키워드] antiviral properties binding affinity cells Cheminformatics Compound compounds conducted coronavirus dataset dose-dependent inhibition drug design Drug discovery evaluate half-maximal inhibitory concentration in silico inhibitor inhibitory effect ligand-based drug design M pro Machine learning. machine-learning molecular protease Protease inhibitor screened selected thought Toxicity Virtual screening virus infectivity [DOI] 10.1080/14756366.2022.2132486 PMC 바로가기
Xuanfei Baidu Formula attenuates LPS-induced acute lung injury by inhibiting the NF-κB signaling pathwayArticle Published on 2023-01-302022-11-15 Journal: Journal of ethnopharmacology [Category] 유전자 메커니즘, 진단, [키워드] Activation acute lung injury ALI model alleviate Analysis analysis attenuate Baidu caused Cell cellular China component Component analysis components Compound COVID-19 COVID-19 patients demonstrated experiment experimental validation Formula in vivo increases in indicated Inflammation ingredient inhibited inhibiting Kyoto lung Lung injury material mechanism of action Mild molecular mechanism network network pharmacology NF-κB pathway NF-κB signaling NF-κB signaling pathway Obstructive Ontology p-NF-κB p65 pathway pharmacological predicted proinflammatory Proteins reduced syndrome target treat Treatment Xuanfei baidu formula. [DOI] 10.1016/j.jep.2022.115833 PMC 바로가기
An integrated metabolomic and proteomic approach for the identification of covalent inhibitors of the main protease (Mpro) of SARS-COV-2 from crude natural extractsArticle Published on 2023-01-152022-11-15 Journal: Talanta [Category] SARS, 유전자 메커니즘, 치료제, [키워드] Analysis applied approach baicalein binding carried catalytic characteristic Chinese complementary complex Compound Covalent binder Cys145 database drug target electrophilic Final functional HIS163 HIS164 His41 independent inhibitor inhibitors Ion knowledge M pro M(pro) mass mass spectrometry maturation metabolomic metabolomics Michael molecular dynamics MPro nucleophilic peptide platform polyprotein protease protein-ligand Proteins proteomic proteomics residue SARS-CoV-2 SARS-CoV-2. Scutellaria baicalensis tested the SARS-CoV-2 [DOI] 10.1016/j.talanta.2022.123824 PMC 바로가기
Identification and characterization of the anti-SARS-CoV-2 activity of cationic amphiphilic steroidal compounds양이온성 양친매성 스테로이드 화합물의 항 SARS-CoV-2 활성의 확인 및 특성화Article Published on 2022-12-012022-09-11 Journal: Virulence [Category] COVID19(2023년), SARS, 변종, 유전자 메커니즘, 치료제, [키워드] aggravation ameliorated anti-SARS-CoV-2 activities Anti-SARS-CoV-2 Activity Antiviral antiviral activity cationic caused cell lines characterization cholesterol complex Compound compounds COVID-19 pandemic COVID-19 patient cytopathic Cytopathic effect Drug discovery effective envelope envelope proteins epiandrosterone followed by hACE2 HEK293 host cell host cells identification in vitro in vivo indicated inhibited initial involved life Lipid mechanism membrane modulate modulation Mortality Pathogenesis progeny protective effect Protective effects Proteins Quality of life reduce reduce COVID-19 aggravation SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 replication selected Selection single mutation single mutations specific treatment spike steroidal compounds. subversion Transgenic mouse translate transmembrane Treatment treatment of COVID-19 patients Vero Vero CCL81 cell Vero CCL81 cells viral replication Viral RNA viral variant Viral variants [DOI] 10.1080/21505594.2022.2085793 PMC 바로가기 [Article Type] Article
Acriflavine and proflavine hemisulfate as potential antivirals by targeting MproArticle Published on 2022-12-012022-11-15 Journal: Bioorganic chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] ACF acriflavine activity addition anti-SARS-CoV-2 Antiviral antiviral target BHK-21 cell Compound Coronaviruses demonstrated effective drugs effort enzymatic assay experiment HCoV-OC43 in vitro Infection inhibited inhibitor inhibitors inhibitory activity M pro M(pro) inhibitor MPro Proflavine Proflavine hemisulfate Remdesivir Replication reported SARS-CoV-2 SARS-CoV-2 epidemic SARS-CoV-2 virus SARS-CoV-2. Transcription Viral RNA [DOI] 10.1016/j.bioorg.2022.106185 PMC 바로가기
Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approachArticle Published on 2022-12-012022-11-15 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro antagonist Antiviral antiviral intervention approach AutoDock binding affinities binding affinity candidate Compound compounds COVID-19 COVID-19 therapeutics Cys145 deviation docking Drug discovery drug-likeness Efficacy evaluated GLN189 Glu166 immunostimulatory inhibit interaction site MD simulation molecular molecular docking Molecular docking and dynamics simulation over Phlorotannin polyphenol Probing RdRP reported SARS-CoV-2 SARS-CoV-2 replication SARS-CoV-2. selected target protein target proteins targets therapeutic Thr190 were assessed [DOI] 10.1007/s11030-022-10383-y PMC 바로가기
Folic acid: a potential inhibitor against SARS-CoV-2 nucleocapsid protein엽산: SARS-CoV-2 뉴클레오캡시드 단백질에 대한 잠재적 억제제Article Published on 2022-12-012022-09-11 Journal: Pharmaceutical Biology [Category] COVID19(2023년), SARS, 유전자 메커니즘, 치료법, [키워드] analysed Analysis antagonist antiviral effects antivirus association cellular Chinese Chinese medicine Compound Concentration coronavirus disease Coronavirus disease 2019 COVID-19 Data analysis docking drug target experiment Folic acid Genes global pandemic Host hub genes identify inhibit inhibition inhibitor involved material mCherry mCherry expression mechanism molecular molecular docking network pharmacology Network pharmacology. Nucleocapsid phosphoprotein Phosphoprotein Protein Regulatory RNA interference RNAi SARS-CoV-2 SARS-CoV-2 N SARS-CoV-2 nucleocapsid screened shown target targets therapeutic target Traditional Traditional Chinese medicine virus [DOI] 10.1080/13880209.2022.2063341 PMC 바로가기 [Article Type] Article
Antimicrobial peptides: A promising tool to combat multidrug resistance in SARS CoV2 eraArticle Published on 2022-12-012022-11-15 Journal: Microbiological research [Category] COVID19(2023년), SARS, 치료제, [키워드] acute respiratory syndrome against SARS-CoV AMP AMPs antimicrobial antimicrobial agent antimicrobial peptide antimicrobial resistance Antiviral antiviral agent antiviral peptides caused Compound coronavirus coronavirus 2 COVID-19 COVID-19 pandemic drug resistance effective Effectiveness highlight highly pathogenic life-threatening mechanism microbial infections peptide respiratory SARS-CoV-2 SARS-COV-2 infection Severe acute respiratory syndrome coronavirus. therapeutic drug therapeutic strategy Treatment variety viral infection virus [DOI] 10.1016/j.micres.2022.127206 PMC 바로가기
Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19Article Published on 2022-11-072022-11-15 Journal: Journal of molecular modeling [Category] SARS, 신약개발, 치료제, [키워드] ACE-2 adopted Antiviral antiviral activity applied approach binding pocket binding site caffeine Cell Characteristics chemical property Compound COVID-19 COVID-19 pandemic docking domain dosage drug design effective evaluate function impair Interaction Invasion lack mechanism modeling molecular molecular dynamic simulations Neutral nicotinamide potential mechanism Protein pyridoxamine Safe SARS-CoV-2 selected Side effects Structural analysis Structure the SARS-CoV-2 the Spike thiamin Toxicity Vitamin Vitamin B. [DOI] 10.1007/s00894-022-05356-9 PMC 바로가기
Elucidating host cell response pathways and repurposing therapeutics for SARS-CoV-2 and other coronavirusesArticle Published on 2022-11-052022-11-15 Journal: Scientific Reports [Category] SARS, 신약개발, 치료제, [키워드] Analysis common cold Coronaviruses Compound COVID-19 COVID-19 therapeutics cytotoxicity effective gene expression profile globe Heat shock homoharringtonine host cell response host response in silico in vitro modulating other coronavirus pandemic pathway Prevent provided reported SARS-CoV-2 SARS-CoV-2 biology screened severe symptoms tanespimycin target tested unique Vaccine viral infection [DOI] 10.1038/s41598-022-21984-w PMC 바로가기