Comprehensive Fragment Screening of the SARS-CoV-2 Proteome Explores Novel Chemical Space for Drug DevelopmentArticle Published on 2022-11-142022-11-15 Journal: Angewandte Chemie (International ed. in English) [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료기술, 치료제, [키워드] binding binding site Chemical chemotypes Comprehensive Consensus COVID19-NMR development drug drug design Drug discovery fragment fragment screening functional identify International Intervention Ligand NMR NMR spectroscopy novel performed predict protease Protein Proteins proteome protocol provide public health RNA genome SARS-CoV-2 SARS-CoV-2. Screening Space the SARS-CoV-2 Vaccines variant variants of concern was used [DOI] 10.1002/anie.202205858 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
ACE2 N-glycosylation modulates interactions with SARS-CoV-2 spike protein in a site-specific mannerArticle Published on 2022-11-052022-11-16 Journal: Communications Biology [Category] SARS, 변종, [키워드] accumulated ACE2 ACE2 receptor binding binding site caused cellular changes in conserved Delta glycan glycosylation glycosylation deletion glycosylation site Guidance Interaction investigated lineages modulate mutated N-glycosylation omicron parental profile provide SARS-CoV-2 SARS-CoV-2 spike protein soluble ACE2 spike spike mutation the SARS-CoV-2 therapeutic use variant variants of concern virus VOCs [DOI] 10.1038/s42003-022-04170-6 PMC 바로가기
A molecularly engineered, broad-spectrum anti-coronavirus lectin inhibits SARS-CoV-2 and MERS-CoV infection in vivoArticle Published on 2022-10-182022-11-15 Journal: Cell Reports Medicine [Category] COVID19(2023년), SARS, 변종, 진단, 치료제, [키워드] ACE2 acute respiratory syndrome Administered Antiviral antiviral activity association atomic Atomic force microscopy banana binding binding site cellular component concentrations conserved coronavirus coronavirus effective experiment glycan healthy high affinity high-mannose human cells identify in vivo inhibit intranasally intraperitoneally lack lectin MERS-CoV MERS-CoV infection Microscopy Middle East modeling omicron PROTECT recognize resistant mutants respiratory syndrome coronavirus SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 spike single-molecule force spectroscopy spike spike trimer target the SARS-CoV-2 Treatment Treatment. Viral protein virus entry [DOI] 10.1016/j.xcrm.2022.100774 PMC 바로가기
Elucidation of Binding Features and Dissociation Pathways of Inhibitors and Modulators in SARS-CoV-2 Main Protease by Multiple Molecular Dynamics SimulationsArticle Published on 2022-10-122022-11-15 Journal: Molecules [Category] COVID19(2023년), SARS, 치료제, [키워드] 3D structure active site addition applied binding binding features binding site catalytic Complexes Confusion Coverage COVID-19 dataset delirium dissociation Dizziness drug candidate drug design Dynamics Effectiveness facilitate feature high affinity information inhibitor Ligand M pro MCCS modulator molecular molecular dynamics simulations. MPro Multiple Neurological symptom pathway protease Protein provided reported SARS-CoV-2 Seizures Simulation stroke Vaccine were used [DOI] 10.3390/molecules27206823 PMC 바로가기
Arylcoumarin perturbs SARS-CoV-2 pathogenesis by targeting the S-protein/ACE2 interactionArticle Published on 2022-10-112022-11-16 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 변종, [키워드] ACE2 adaptive Analysis antibody binding affinity binding site convalescent coumarin COVID-19 D614G death derivative develop docking drug human Angiotensin-converting enzyme human host in vitro in vivo Infection inhibitor inhibitors Interaction lack molecular molecular docking analysis Mutation N501Y new SARS-CoV-2 NF1 oxygen protein complex protocol rapid increase receptor Reinfection required S-protein SARS-CoV-2 SARS-CoV-2 pathogenesis SARS-CoV-2 spike glycoprotein second wave Spike proteins Treatment vaccinated individuals vaccination variant variants viral genome [DOI] 10.1038/s41598-022-20759-7 PMC 바로가기
In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main ProteaseArticle Published on 2022-10-072022-11-15 Journal: Journal of molecular modeling [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] Activation acute respiratory syndrome ADME ADMET antiviral drug betweenness Betweenness centrality binding site catalytic dyad Clinical treatment complex coronavirus COVID-19 database docking experiments drugs enzyme highest in silico In silico methods in vitro in vivo inhibitor inhibitory inhibitory effect Ligand molecular docking molecular dynamics MPro mutated variant natural natural products network network analysis offer pandemic Population potential mechanism predicted product protease Protein reported residue responsible risk SARS-CoV-2 SARS-CoV-2. severe COVID-19 Spread the SARS-CoV-2 trajectory Vaccine Vaccines viral replication WHO World Health Organization [DOI] 10.1007/s00894-022-05334-1 PMC 바로가기
Systematic virtual screening in search of SARS CoV-2 inhibitors against spike glycoprotein: pharmacophore screening, molecular docking, ADMET analysis and MD simulationsArticle Published on 2022-10-012022-11-15 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] absence acting acute respiratory syndrome Amino acid Analysis Anti-viral binding site catalytic coronavirus disease Coronavirus-2 COVID-19 distribution docking score effective Entry inhibitor glycoprotein host cell in silico inhibitor Interaction less Ligand MD simulation MD simulations medications metabolism molecular molecular docking nucleic acid offered performed Precision research finding residue SARS CoV-2 spike spike glycoprotein spike glycoprotein. stability starting point target Toxicity viral entry Virtual screening [DOI] 10.1007/s11030-022-10394-9 PMC 바로가기
Computational exploration of the dual role of the phytochemical fortunellin: Antiviral activities against SARS-CoV-2 and immunomodulatory abilities against the hostArticle Published on 2022-10-012022-11-15 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 유전자 메커니즘, 치료제, [키워드] activity acute respiratory syndrome analyses Analysis Antiviral antiviral activity apoptosis pathway approach bind binding site Colon coronavirus disease Coronavirus-2 COVID-19 COVID-19 patients effective endoribonuclease enrichment enrichment analysis evaluate Fortunellin generate Genetic growth Host identify immunomodulation immunomodulatory immunomodulatory capability Infection inherent inhibiting Invasion liver lung cell majority mechanism MM-GBSA analysis molecular molecular docking molecular dynamics Molecular dynamics simulation Multi-target mutability network network pharmacology NHBE Ontology Organoid pancreatic pathway per day pro-inflammatory cytokine protective immunity protein-protein interaction SARS-CoV-2 SARS-CoV-2. Support target target proteins targets the SARS-CoV-2 therapeutic tissue damage tissues treating COVID-19 viral replication virion virus [DOI] 10.1016/j.compbiomed.2022.106049 PMC 바로가기
(+)-Usnic Acid and Its Derivatives as Inhibitors of a Wide Spectrum of SARS-CoV-2 VirusesArticle Published on 2022-09-292022-11-15 Journal: Viruses [Category] SARS, 치료제, [키워드] acid Antiviral antiviral action antiviral activity Antiviral compound binding site Compound compounds Delta derivative exhibit glycoprotein hemoglobin inhibitory activity main viral protease 3CLPro mechanism metabolite molecular Molecular modeling N-terminal domain omicron performed protease SARS-CoV-2 SARS-CoV-2 virus shown Spectrum strain Strains Surface glycoprotein surface glycoprotein S usnic acid virus virus SARS-CoV-2. Wuhan [DOI] 10.3390/v14102154 PMC 바로가기