A Comprehensive In Silico Study of New Metabolites from Heteroxenia fuscescens with SARS-CoV-2 Inhibitory ActivityArticle Published on 2022-10-292023-07-10 Journal: Molecules [Category] COVID19(2023년), [키워드] docking in silico molecular dynamic simulation Sesquiterpene soft coral Sterol virus. [DOI] 10.3390/molecules27217369 PMC 바로가기
Multi-target mechanisms against coronaviruses of constituents from Chinese Dagang Tea revealed by experimental and docking studies실험 및 도킹 연구를 통해 밝혀진 중국 Dagang Tea 성분의 코로나바이러스에 대한 다중 표적 메커니즘Article Published on 2022-10-282022-09-11 Journal: Journal of ethnopharmacology [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis analysis antibody antiviral activity Antiviral effect betulinic acid Chemical profile China Chinese Cold colds Compound coronavirus coronavirus Coronaviruses CPE Cytopathic effect demonstrated docking docking analysis docking study Efficacy enzyme Enzyme inhibition eriodictyol Eurya evaluated exhibited experiment Fever fevers flavonoids Guangdong HCoV-OC43 herbal tea immunofluorescence in vitro infected cells Influenza inhibitory effect Inhibitory effects material mechanism Microscopic monomer naringenin OC43 optical performed PLPro Potential treatment potential treatments Prevent quercetin reduction SARS-CoV-2 tea Traditional Chinese medicine transmission electron microscopy treat Treatment viral infections Virtual screening virus particle virus particles [DOI] 10.1016/j.jep.2022.115528 PMC 바로가기 [Article Type] Article
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
Mulberry Component Kuwanon C Exerts Potent Therapeutic Efficacy In Vitro against COVID-19 by Blocking the SARS-CoV-2 Spike S1 RBD:ACE2 Receptor InteractionArticle Published on 2022-10-192022-11-15 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] ACE2 ACE2 receptor acute respiratory syndrome addition anticipated antiviral efficacy blocker blocking cell entry Clinical use Combination component coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 demonstrated develop disrupting docking drugs effective Effectiveness Efficacy effort ELISA ENhance Future HEK293T cells in silico Infection inhibit inhibitor inhibitors Interaction isolate kuwanon C lack mechanism of action Morus Alba Morus alba L. potent Prevent Pseudotyped virus receptor Replication RNA SARS-CoV-2 SARS-CoV-2 spike several limitation severe acute respiratory syndrome coronavirus 2 significantly spike Spike protein spike protein. spike S1 RBD supported target tested the SARS-CoV-2 Therapies Vero cells [DOI] 10.3390/ijms232012516 PMC 바로가기
Kinetics of Drug Molecule Interactions with a Newly Developed Nano-Gold-Modified Spike Protein Electrochemical Receptor SensorArticle Published on 2022-10-172022-11-15 Journal: Biosensors [Category] COVID19(2023년), SARS, 치료기술, 치료제, [키워드] amplification antiviral drug Chloroquine compounds Concentration correlated COVID-19 Detection sensitivity Developed docking drug drug target drugs electrochemical receptor biosensor exhibit Gln group Hydrogen bond Hydroxychloroquine Interaction investigated kinetic Kinetics limit of detection linear linkage allosterism molecule pandemic Protein provide receptor reported Research residue SARS-CoV-2 sensor Seven spike Spike protein spike protein. the SARS-CoV-2 the spike protein Treatment was used WHO World Health Organization [DOI] 10.3390/bios12100888 PMC 바로가기
Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PLpro: insights from computational chemistry studiesArticle Published on 2022-10-122022-11-15 Journal: Journal of molecular modeling [Category] COVID19(2023년), SARS, 치료제, [키워드] Antiviral antiviral action antiviral activity Antiviral compounds applied binding clinical trial COVID-19 cysteine residue derivative DFT calculations disulfiram docking DSF in vitro in vivo inhibiting inhibitor mechanism metabolite metabolites Organochalcogens. Papain-like protease Safe SARS-CoV-2 tested [DOI] 10.1007/s00894-022-05341-2 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
The Discovery of Small Allosteric and Active Site Inhibitors of the SARS-CoV-2 Main Protease via Structure-Based Virtual Screening and Biological EvaluationArticle Published on 2022-10-092022-11-15 Journal: Molecules [Category] COVID19(2023년), SARS, 유전자 메커니즘, 치료제, [키워드] Allosteric inhibitor aryl nitrile assessments binding Biological candidate carried Characteristics Compound COVID-19 COVID-19 treatments docking enzyme inhibitor Ligand M pro mechanism medium MPro protease SARS-CoV-2 Screening selected Site structure-based virtual screening. suggested target the SARS-CoV-2 Treatment Virtual screening [DOI] 10.3390/molecules27196710 PMC 바로가기
Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2Article Published on 2022-10-012022-11-15 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro Antiviral Antiviral compound binding binding affinity binding energy calculated catalytic Characteristics complex Compound Corona COVID-19 COVID19 database determine docked docking drug examined explicit solvent group HCQ Hydroxychloroquine identify inhibitor initial Interaction investigated medium molecular pharmacophore Pharmacophore screening physiological Poisson produced protease Protein RdRP RdRp protein residue RNA-dependent RNA polymerase SARS-CoV2 SARS-CoV2 inhibitor. screened Spike protein therapeutic therapy trajectory treat treated [DOI] 10.1007/s11030-021-10358-5 PMC 바로가기
Catching BETs by virusesArticle Published on 2022-10-012022-11-16 Journal: Biochimica et biophysica acta. Gene regulatory mechanisms [Category] COVID19(2023년), SARS, 유전자 메커니즘, [키워드] acetylated acetylation being BET BRD4 bromodomain cellular chromatin component Critical docking domain envelope protein ET domain evade function Genome highlight Histones Host host cell innate immune response Interaction maintain mechanism Protein SARS-CoV-2 target transcriptional regulators viral infection Viral protein Viral proteins virus virus. viruses [DOI] 10.1016/j.bbagrm.2022.194859 PMC 바로가기