Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main ProteaseSARS-CoV-2 주요 프로테아제에 대한 잠재적 납 분자를 발견하기 위한 구조 기반 가상 스크리닝Article Published on 2020-12-282022-09-11 Journal: Journal of Chemical Information and Modeling [Category] SARS, 변종, 신약개발, 치료제, [키워드] active site active sites affected approach carried catalytic caused Compound conserved coronavirus COVID-19 disease Cys145 cysteine data set data sets dipeptide direction drug design drug target Efficiency enzyme FDA-approved drugs Gene Expression His41 hydrophilic in viral increase increase in inhibitory effect Inhibitory effects Interaction lead M pro molecular molecular dynamics molecule Mutation mutations new strain offer peptide Point mutation Potential proposition protease protease inhibitors protein sequence remained Replication residue residues SARS-CoV-2 screened Screening selected specificity Structural analysis Structure sustenance tetrahydropyran the SARS-CoV-2 transfer tripeptide Viral viral replication Virtual screening virus [DOI] 10.1021/acs.jcim.0c00546 PMC 바로가기 [Article Type] Article
Evolutionary and structural analysis of SARS-CoV-2 specific evasion of host immunityArticle Published on 2020-12-032022-10-04 Journal: Genes and Immunity [Category] MERS, SARS, 치료제, [키워드] acute respiratory syndrome Alter caused clinical manifestation concerning Contact coronavirus coronavirus disease counteract COVID-19 Critical determine dysregulation element ENhance Evolution Host Host immune response host immune system host immunity identify immune evasion in vitro in vivo model information inhibit inhibitory effect innate immune response innate immune responses macrodomain outbreak pathogenicity Phylogenetic analysis Protein SARS-CoV-2 sequence Structural analysis Substitution unique viral infection virulence virus [DOI] 10.1038/s41435-020-00120-6 PMC 바로가기 [Article Type] Article
Selection, biophysical and structural analysis of synthetic nanobodies that effectively neutralize SARS-CoV-2Article Published on 2020-11-042022-10-29 Journal: Nature Communications [Category] COVID-19, SARS, [키워드] ACE2 binding ACE2 binding site Analysis antibody production approach bind Biochemistry Biophysics coronavirus SARS-CoV-2 costly COVID-19 COVID-19 pandemic cryo-EM cryo-EM structure high affinity Infectious diseases Isolation Molecular medicine nanobody nanomolar affinity neutralization activity neutralize neutralized Neutralizing activity neutralizing antibody Pseudotyped viruses pseudovirus RBD SARS-CoV-2 SARS-CoV-2 spike protein Selection spike Spike protein Structural analysis structural biology sybody synthetic nanobody the receptor-binding domain the SARS-CoV-2 viruses [DOI] 10.1038/s41467-020-19204-y PMC 바로가기 [Article Type] Article
Prediction of potential inhibitors for RNA-dependent RNA polymerase of SARS-CoV-2 using comprehensive drug repurposing and molecular docking approachResearch article Published on 2020-11-012022-10-05 Journal: International journal of biological macromolecules [Category] SARS, 신약개발, [키워드] addition ADME Amino acid Analysis approach Comparative complexes Compound compounds computational approach COVID-19 drug drug candidate drug target drug-likeness effective effective drug effective inhibitor enzyme feature fidaxomicin Health hotspot inhibitor inhibitory Interaction molecular docking pandemic predict prediction prevalence of COVID-19 RdRP rifabutin Rifapentine RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 replication scientist Structural analysis Toxicity Virtual screening ZINC database [DOI] 10.1016/j.ijbiomac.2020.09.098 [Article Type] Research article
In situ structural analysis of SARS-CoV-2 spike reveals flexibility mediated by three hingesResearch Article Published on 2020-10-092022-10-28 Journal: Science (New York, N.y.) [Category] COVID-19, Fulltext, SARS, [키워드] ACE2 acute respiratory syndrome angiotensin-converting enzyme 2 antibody binding cell entry contribute coronavirus coronavirus spike protein domain engage explain flat glycan glycosylated glycosylation host cell host cell surface Molecular dynamics simulation Neutralizing antibodies occurred prefusion conformation receptor required reveal Safe SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 spike Science spike Spike protein Structural analysis tomography Vaccine development Vaccines viral entry viral surface virions [DOI] 10.1126/science.abd5223 PMC 바로가기 [Article Type] Research Article
Viroinformatics approach to explore the inhibitory mechanism of existing drugs repurposed to fight against COVID-19Research article Published on 2020-10-012022-10-05 Journal: European journal of pharmacology [Category] 신약개발, 치료제, [키워드] ACE2 angiotensin-converting enzyme 2 approach binding Chloroquine clinical study coronavirus disease COVID-19 deep disease drug Drug repurposing Drug repurposition drugs effective enzyme explicit Favipiravir feature host receptor humans inhibitory involved limitation lockdown Measures mechanism Medicine molecular docking molecular dynamics simulations morbidity and mortality multi pandemic RdRP reduced Remdesivir Replication residue RNA RNA polymerase Safe SARS-CoV2 significantly Spike protein SSAA09E2 Structural analysis structural property treat Treatment unique viral entry Viroinformatics virus [DOI] 10.1016/j.ejphar.2020.173496 [Article Type] Research article
Can Beta-2-Adrenergic Pathway Be a New Target to Combat SARS-CoV-2 Hyperinflammatory Syndrome?—Lessons Learned From CancerImmunology Published on 2020-09-302022-11-01 Journal: Frontiers in Immunology [Category] COVID-19, MERS, SARS, [키워드] ACE Activation airway angiotensin-converting enzyme 2 Anxiety ARDS ARs Beta adrenergic receptors beta-blockers blocking Can clinical settings combat contagious COVID-19 Cytokine storm dendritic cells disease droplets early phase expressed global public health globe human cell hyperinflammation Hyperinflammatory syndrome IFN IL-6 Immune cell immune response Immunity Inflammation Inflammatory cytokine macrophages modulate New Prevent progression receptor reduce respiratory Saliva SARS-CoV-2 SARS-COV-2 infection SARS-CoV2 severe pneumonia Spread stage III Structural analysis T lymphocytes target the disease the patient the spike protein therapy treat Ventilation virus [DOI] 10.3389/fimmu.2020.588724 PMC 바로가기 [Article Type] Immunology
Broad host range of SARS-CoV-2 predicted by comparative and structural analysis of ACE2 in vertebrates530 Published on 2020-09-082022-10-29 Journal: Proceedings of the National Academy of Sciences of [Category] COVID-19, MERS, SARS, [키워드] accelerated ACE2 ACE2 proteins ACE2 sequence acute respiratory syndrome addition Amino acid amino acid change Analysis animal model assist binding Care category change coding sequence Comparative genomics coronavirus correlated COVID-19 dataset disrupt enzyme Evolution Frequency high risk highest Host host range Human Lineage main receptor mammal mammals medium Novel coronavirus outbreak pandemic predicted Protein receptor reduce residue risk SARS-CoV-2 SARS-COV-2 infection scrutiny sensitivity Significance significantly species conservation Spike protein Structural analysis susceptible the SARS-CoV-2 Transmission unique variant Vertebrate [DOI] 10.1073/pnas.2010146117 PMC 바로가기 [Article Type] 530
Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main proteaseArticle Published on 2020-09-042022-10-04 Journal: Nature Communications [Category] SARS, 신약개발, 치료제, [키워드] 3CLpro Anti-HCV approved binding boceprevir catalytically active clinically coronavirus COVID-19 Critical drug target global public health High-throughput screening information inhibit inhibit SARS-CoV-2 inhibitor M pro maturation mechanism Nanocrystallography nucleotide pandemic polyprotein protease Proteases RdRP reveal RNA polymerase SARS-CoV-2 SARS-CoV-2 protease SARS-CoV-2 replication SARS-CoV-2 virus Structural analysis Vero Cell Viral RNA virus WHO [DOI] 10.1038/s41467-020-18233-x PMC 바로가기 [Article Type] Article
CoronaVR: A Computational Resource and Analysis of Epitopes and Therapeutics for Severe Acute Respiratory Syndrome Coronavirus-2Microbiology Published on 2020-07-312022-10-31 Journal: Frontiers in Microbiology [Category] COVID-19, [키워드] 2019-nCoV absence accelerate approach assist B-cell can be used Candidates causative pathogen CD4 CD8 CDC characterized China Chinese circumvent codon usage components concern Coronaviruses COVID-19 COVID-19 patient cross-protective CTL diagnostic disease effective effort Emergency epitope Epitope-based vaccine Epitopes Genome genome browser genomes global effort global pandemic glycosylation help identify initial Meta-analysis MHC miRNA miRNAs Novel coronavirus outbreak performed PHEIC Phylogenetic analysis primer Primers provided Public regimens Research researcher resource respiratory SARS-CoV SARS-CoV-2 selected sgRNAs siRNA siRNAs source of infection Spread Structural analysis T-cell tested therapeutic therapeutic interventions Therapeutics treat Vaccine virus WHO World Health Organization Wuhan [DOI] 10.3389/fmicb.2020.01858 PMC 바로가기 [Article Type] Microbiology