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
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
Agathisflavone, a natural biflavonoid that inhibits SARS-CoV-2 replication by targeting its proteasesArticle Published on 2022-12-012022-11-15 Journal: International journal of biological macromolecules [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] acute respiratory syndrome AGT Anacardium Analysis anti-SARS-CoV-2 Anti-SARS-CoV-2 Activity Antiviral antiviral drug apigenin Biflavonoid biological activity Calu-3 Cell clinical benefit coronavirus COVID-19 dose-dependent manner humoral immune response indicated inhibit investigated Lineage M pro monomer Papain-like protease pro-inflammatory protease SARS-CoV-2 SARS-CoV-2 replication SARS-CoV-2. Structure susceptible TNF-α tumor necrosis factor-alpha Type II pneumocyte Vaccines variants of concern [DOI] 10.1016/j.ijbiomac.2022.09.204 PMC 바로가기
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
Hotspot residues and resistance mutations in the nirmatrelvir-binding site of SARS-CoV-2 main protease: Design, identification, and correlation with globally circulating viral genomesArticle Published on 2022-11-122022-11-15 Journal: Biochemical and Biophysical Research Communication [Category] SARS, 변종, 치료제, [키워드] acute respiratory syndrome Adaptability Antiviral approved circulating coronavirus correlation COVID-19 cases COVID-19 pandemic develop drug resistance FDA highest hotspot intracellular protein Like M pro main protease Mild-to-moderate mutant Mutation mutations Nirmatrelvir offer omicron predicted Probability protease Protein design reported residue residues resistance resistance mutations robust SARS-CoV-2 SARS-CoV-2 lineage signature Signatures of adaptation. Surveillance unique variant Variation variations viral adaptation viral genome viruses [DOI] 10.1016/j.bbrc.2022.09.010 PMC 바로가기
Label-free Sensing of Main Protease Activity of SARS-CoV-2 with an Aerolysin NanoporeArticle Published on 2022-11-022022-11-15 Journal: Chemistry, an Asian journal [Category] SARS, 치료기술, [키워드] activity acute respiratory syndrome amplification Biomarker cleavage cleaved Concentration conserved coronavirus Critical diagnostic enzyme events exhibited expand M pro MPro Nanopore peptide produced protease Replication SARS-CoV-2 sensitivity sensors. translocated viruses [DOI] 10.1002/asia.202200747 PMC 바로가기
Enzymes in the time of COVID-19: An overview about the effects in the human body, enzyme market, and perspectives for new drugsArticle Published on 2022-11-012022-11-15 Journal: Medicinal research reviews [Category] COVID19(2023년), SARS, 치료제, [키워드] addition alanine aminotransferase angiotensin-converting enzyme-2 Aspartate aminotransferase Biomarkers cathepsin caused cholesterol contributed coronavirus COVID-19 drug drugs Effect effective effort enzyme enzyme market Enzymes Infection JAK/STAT pathway lactate dehydrogenase M pro mechanism of action metabolism pandemic Papain-like protease pathway Perspective protease reported Research rising SARS-CoV-2 SARS-COV-2 infection Serine syndrome target enzymes. transmembrane Treatment virus [DOI] 10.1002/med.21919 PMC 바로가기
Antiviral potential of diminazene aceturate against SARS-CoV-2 proteases using computational and in vitro approachesArticle Published on 2022-11-012022-11-15 Journal: Chemico-biological interactions [Category] SARS, 치료제, [키워드] 3D structure ACE2 addition antiparasitic approach binding binding energy caused cleavage site COVID-19 Diminazene aceturate disease drug enzyme evaluate experimental model in silico in vitro in vivo inhibit Interaction M pro membrane molecular molecular docking molecular target Prevent processed promote protease Protein Protein Data Bank PyMol reduction in S1 and S2 SARS-CoV-2 SARS-CoV-2 protease SARS-CoV-2. spike receptor-binding domain stability targets tested viral replication virus infection was used [DOI] 10.1016/j.cbi.2022.110161 PMC 바로가기
Virtual screening of quinoline derived library for SARS-COV-2 targeting viral entry and replicationArticle Published on 2022-11-012022-11-15 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] added antibiotic antimalarial Antiviral approved binding domain Bruton tyrosine kinase inhibitors China claimed contagious Control country COVID-19 pandemic Dependent disease domain drug drug design FDA in viral in-depth analysis increase Infection inhibiting inhibitor Interaction interfere M pro MD simulation number of infected outbreak Papain Population protease provide Psychological distress quinoline based FDA approved Drugs. RBD Remdesivir Replication required resource RNA RNA dependent RNA polymerase RNA polymerase RNA virus SARS-CoV-2 selected Spike protein spread to target Vaccines viral entry viral replication Virtual screening [DOI] 10.1080/07391102.2021.1913228 PMC 바로가기
Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMOArticle Published on 2022-10-262022-11-15 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 치료제, [키워드] antiviral activity antiviral drugs atomic binding blind cascade cellular Clustering complex cytotoxicity docking evaluated exhibited flexible FMO inhibitor interact Interaction Ligand M pro mechanism molecular Pathways protease protein-ligand interactions provided residues SARS-CoV-2 SARS-CoV-2 main protease target protein the binding affinity the SARS-CoV-2 [DOI] 10.1038/s41598-022-22703-1 PMC 바로가기