Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease가상 현실의 대화형 분자 역학은 SARS-CoV-2 메인 프로테아제에 대한 유연한 기질 및 억제제 도킹을 위한 효과적인 도구입니다Article Published on 2020-12-282022-09-11 Journal: Journal of Chemical Information and Modeling [Category] SARS, 변종, 신약개발, 치료제, [키워드] approach backbone binding interactions build Community complexes COVID-19 creating crystal structure crystal structures crystallographic structure demonstrated docked docking Drug development Dynamics effective effort enzyme flexibility flexible focus hydrogen hydrogen bonds inhibitor MD simulation MD simulations Metrics molecular molecular dynamics MPro oligopeptide open physically PLOS protease Protein protein complex protein complexes Protein target protocol provide REALITY recommendation Research RMSD SARS-CoV-2 virus small molecule small molecule drug small molecule drugs software framework Structure structures substrate targets tested the SARS-CoV-2 the SARS-CoV-2 virus user Viral virtual reality [DOI] 10.1021/acs.jcim.0c01030 PMC 바로가기 [Article Type] Article
[Homologous modeling and binding ability analysis of Spike protein after point mutation of severe acute respiratory syndrome coronavirus 2 to receptor proteins and potential antiviral drugs][심각한 급성 호흡기 증후군 코로나 바이러스 2의 수용체 단백질 및 잠재적 항바이러스 약물에 대한 점 돌연변이 후 스파이크 단백질의 상동 모델링 및 결합 능력 분석]Article Published on 2020-12-212022-09-11 Journal: Beijing da xue xue bao. Yi xue ban = Journal of Pe [Category] SARS, 변종, 치료제, [키워드] ACE2 acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 affinity affinity binding Amino acid aminopeptidase aminopeptidase N Analysis angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 Antiviral aplaviroc APN AutoDock binding ability Bioinformatics analysis CD13 CD26 change Chimera Chinese conducted coronavirus dipeptidyl peptidase Dipeptidyl peptidase-4 docking DPP4 drug drug candidates drugs English enzyme evaluated Frequency functional glycoprotein greater HIV homologous host receptor Host receptors human cell human cells Human immunodeficiency virus human infection immunodeficiency immunodeficiency virus Infection molecular molecular docking simulation mutate mutated Mutation natural mutation natural mutations peptidase Point mutation PolyPhen-2 Protein protein structure receptor receptor protein respiratory S protein SARS-CoV-2 sequence Sequence alignment Sequencing Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus significantly higher small molecule spike spike glycoprotein Spike glycoprotein, coronavirus. Spike protein spontaneous mutation Taking the S protein Treatment unique virus was performed was used weakened ZDOCK [DOI] 10.19723/j.issn.1671-167X.2021.01.023 PMC 바로가기 [Article Type] Article
Picomolar SARS-CoV-2 Neutralization Using Multi-Arm PEG Nanobody Constructs다중 팔 PEG 나노바디 구조를 사용한 피코몰 SARS-CoV-2 중화Article Published on 2020-12-112022-09-01 Journal: Biomolecules [Category] MERS, SARS, 변종, 진단, [키워드] alkyne approach azide C-terminus click chemistry component components creating demonstrated functional functional groups fusion glycol group Infectious virus ligation multivalent Multivalent antibody nanobodies nanobody neutralization neutralization assays neutralize neutralized Neutralizing PEG linker Polyethylene glycol promoted SARS-CoV-2 SARS-CoV-2 pseudotyped virus single-domain antibody fragment small molecule sortase A terminal the SARS-CoV-2 variant viability virus [DOI] 10.3390/biom10121661 PMC 바로가기 [Article Type] Article
Inhibition of SARS-CoV-2 Entry into Host Cells Using Small MoleculesReview Published on 2020-12-082022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] ACE2 activate angiotensin converting enzyme 2 caused coronavirus 2 Coronaviruses COVID-19 drug early stage Effectiveness effort enzyme experimental validation feature host cell protease host cells human host cell inhibit SARS-CoV-2 inhibition inhibitors inhibitory interfere lung failure mechanism mild infection molecule Pneumonia receptor respiratory Respiratory illness SARS-CoV-2 SARS-COV-2 infection small molecule Small molecule inhibitors Small molecules specific treatment Spike protein Spread the SARS-CoV-2 therapeutic therapy viral entry process virus [DOI] 10.3390/ph13120447 PMC 바로가기 [Article Type] Review
Identification of Small Molecule Inhibitors of the Deubiquitinating Activity of the SARS-CoV-2 Papain-Like Protease: in silico Molecular Docking Studies and in vitro Enzymatic Activity AssayChemistry Published on 2020-12-082022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] activity Antiviral Antiviral effect approach binding binding site candidate canonical catalytic caused Characteristics cleave Compound compounds Consequences coronavirus COVID-19 Critical crystal structures deubiquitinase deubiquitinase inhibitors docking Effects enzymatic activity evaluate functional gallate high affinity Hypericin identification immune regulation in silico in vitro indicated inhibited inhibiting inhibitor inhibitors mechanism molecular docking molecule pandemic Papain-like protease polypeptides pp1a pp1ab protease Protease activity Protease inhibitor Proteases public health Replication SARS-CoV-2 Seven shown small molecule subsequent the SARS-CoV-2 the SARS-CoV-2 virus these compound trials [DOI] 10.3389/fchem.2020.623971 PMC 바로가기 [Article Type] Chemistry
Known drugs and small molecules in the battle for COVID-19 treatmentReview article Published on 2020-12-012022-10-05 Journal: Genes & Diseases [Category] 치료법, 치료제, [키워드] Chloroquine clinical trial Combination components controlled trials coronavirus COVID-19 death drug drugs enzyme Famotidine FIVE hospital human cells Ivermectin knowledge lack Nicotine occurred other diseases outbreak pandemic Placebo Randomized Remdesivir replicate Replication SARS-CoV2 small molecule Transport treat Treatment virus while World Health Organization zinc ion [DOI] 10.1016/j.gendis.2020.06.007 [Article Type] Review article
Raltegravir, Indinavir, Tipranavir, Dolutegravir, and Etravirine against main protease and RNA-dependent RNA polymerase of SARS-CoV-2: A molecular docking and drug repurposing approachSARS-CoV-2의 주요 프로테아제 및 RNA 의존성 RNA 중합효소에 대한 랄테그라비르, 인디나비르, 티프라나비르, 돌루테그라비르 및 에트라비린: 분자 도킹 및 약물 용도 변경 접근법Article Published on 2020-12-012022-09-11 Journal: Journal of infection and public health [Category] SARS, 신약개발, 치료제, [키워드] 3D structure 3D Structures antiviral drug antiviral drugs approach approved AutoDock binding energy Bioavailability cause COVID-19 COVID-19 treatment daclatasvir docked docking dolutegravir drug Drug repurposing drug-likeness Elbasvir Etravirine evaluated exhibited FDA glecaprevir Grazoprevir Health help highest Indinavir Interaction lead ledipasvir main protease molecular docking morbidity morbidity and mortality MPro pibrentasvir protease Protein target protein targets PubChem raltegravir RdRP retrieved RNA RNA-dependent RNA polymerase SARS-CoV-2 screened server small molecule target protein tipranavir Treatment treatment of COVID-19 velpatasvir Viral protein Viral proteins Virtual screening was performed [DOI] 10.1016/j.jiph.2020.10.015 PMC 바로가기 [Article Type] Article
Lymphocyte Changes in Severe COVID-19: Delayed Over-Activation of STING?심각한 COVID-19의 림프구 변화: STING의 지연된 과활성화?Review Published on 2020-12-012022-09-11 Journal: Frontiers in Immunology [Category] MERS, SARS, 바이오마커, [키워드] ACE2 activated Activation acute respiratory syndrome affected antigen presenting cell antigen presenting cells Aspirin autophagy B cell B cell response B cells CD147 CD26 CD4+ CD8+ CD8+ T cell cGAMP cGAS change contribute coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 cyclic cytokine cytokine secretion damages Delayed dinucleotide DNA DNA damage early stages Express expressed functional Gain of function Genes Host Human IL-6 immune cells induce infancy Infection inhibit inhibitor interferon IRF3 Last less lymphocyte Lymphocytes lymphopenia main receptor microbial NF-κB pathway Pneumonitis Recognition respiratory responsiveness SARS-CoV-2 severe coronavirus disease severe COVID-19 severe COVID-19 patient severe COVID-19 patients similarity SLC19A1 small molecule Small molecules stimulator STING T and B cell responses T cell T cells TBK1 TCR Th2 transfer triggered Vasculopathy [DOI] 10.3389/fimmu.2020.607069 PMC 바로가기 [Article Type] Review
Nucleocapsid protein of SARS-CoV-2 phase separates into RNA-rich polymerase-containing condensatesSARS-CoV-2 상의 뉴클레오캡시드 단백질은 RNA가 풍부한 중합효소를 함유하는 축합물로 분리됩니다.Article Published on 2020-11-272022-09-10 Journal: Nature Communications [Category] SARS, 변종, 유전자 메커니즘, 치료법, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Cell complex coronavirus COVID-19 pandemic cytoplasmic Efficiency ENhance etiologic agent generate Genome Granule high-density in vitro induce infected cells inhibition interfere Intrinsically disordered proteins mechanism modulate modulated nucleocapsid nucleocapsid protein pandemic Phosphorylation produced Protein recruit Replication replication efficiency respiratory RNA RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 RNA SARS-CoV-2 viral severe acute respiratory syndrome Coronavirus small molecule Small molecules Solution-state NMR stress granules structural biology the SARS-CoV-2 Transcription Viral viral genome viral membrane viral replication Viral RNA viral transcription virus viruses [DOI] 10.1038/s41467-020-19843-1 PMC 바로가기 [Article Type] Article
In silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing SARS-CoV-2 pathogenesisIn silico 연구는 SARS-CoV-2 발병기전을 감소시키는 구조적으로 다양한 식물 2차 대사산물의 역할을 입증했습니다.Article Published on 2020-11-252022-08-31 Journal: Scientific Reports [Category] SARS, 신약개발, 치료제, [키워드] active site anthocyanidins anti-SARS-CoV-2 binding Bioavailability Computational biology and bioinformatics COVID-19 Data analysis Drug discovery drug-likeness enzyme Enzymes evidenced flavonoids flavonol glycoside host cell in vitro in vivo Interaction Ligand lower binding energy molecular docking natural Occurrence plant plants platform present protease Protein provide PSM Receptor binding domain recorded reducing Replication researcher Result RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 pathogenesis Secondary Metabolite secondary metabolites selected Serine silico study small molecule Small molecules target proteins transformation transmembrane serine protease unique Viral viral pathogenesis Viral RNA viral RNA-dependent RNA polymerase viral spike viral spike protein [DOI] 10.1038/s41598-020-77602-0 PMC 바로가기 [Article Type] Article