Identification of 1,2,3-triazole-phthalimide derivatives as potential drugs against COVID-19: a virtual screening, docking and molecular dynamic studyCOVID-19에 대한 잠재적 약물로서의 1,2,3-트리아졸-프탈이미드 유도체 식별: 가상 스크리닝, 도킹 및 분자 역학 연구Article Published on 2022-08-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료법, [키워드] 123-triazole addition AMES test Analysis Antiviral be positive binding energy calculated complex Compound derivative derivatives docking drug drug candidate drug candidates E35 energy balance exhibited filtered hepatotoxic identification identify in silico inhibitory Interaction investigated M pro MD simulation molecular molecular docking Nucleocapsid proteins other compound other compounds pharmacokinetic phthalimide positive Predictive Prophylaxis protease SARS-CoV-2 SARS-CoV-2 main protease selected target protein target proteins Toxicity toxicity test Treatment triazole Virtual screening [DOI] 10.1080/07391102.2020.1871073 PMC 바로가기 [Article Type] Article
Molecular mechanism of antibiotic resistance induced by mono- and twin-chained quaternary ammonium compounds단쇄 및 쌍쇄 4차 암모늄 화합물에 의한 항생제 내성의 분자 메커니즘Article Published on 2022-08-012022-09-11 Journal: The Science of the total environment [Category] 유전자 메커니즘, [키워드] accelerated Ammonium Antibiotic resistance Antibiotics BAC benzalkonium Benzalkonium chloride Cell chloride Compound Concentration contributed COVID-19 pandemic DDAC Didecyldimethylammonium Didecyldimethylammonium chloride E. coli Evolution exposure to faster FIVE inhibitory inhibitory concentration K-12 mechanism minimum molecular mechanism Multidrug resistance Mutagenesis Mutation outbreak outer membrane phenotypic Protein rifampicin risk RNA polymerase sensitivity Sequencing significantly Usage whole-genome sequencing [DOI] 10.1016/j.scitotenv.2022.155090 PMC 바로가기 [Article Type] Article
A ricin-based peptide BRIP from Hordeum vulgare inhibits M pro of SARS-CoV-2Hordeum vulgare의 리신 기반 펩타이드 BRIP는 SARS-CoV-2의 M pro를 억제합니다Article Published on 2022-07-272022-09-11 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] barley binding binding free energy binding site caused complex component components contributed COVID-19 cytotoxicity domains electrostatic free energy Hordeum identify in vitro inhibit inhibitor inhibitors inhibitory Interaction investigated M pro MD simulations molecular molecular docking molecular dynamics pandemic parameter peptide peptides Research ricin SARS-CoV-2 SARS-CoV-2 main protease stability suggested therapeutic potential thermodynamic Trajectories trajectory Van Van der Waals virus [DOI] 10.1038/s41598-022-15977-y PMC 바로가기 [Article Type] Article
Novel Engineered SARS-CoV-2 HR1 Trimer Exhibits Improved Potency and Broad-Spectrum Activity against SARS-CoV-2 and Its Variants신규 설계된 SARS-CoV-2 HR1 삼량체, SARS-CoV-2 및 그 변이체에 대해 향상된 효능 및 광범위한 활성을 나타냄Article Published on 2022-07-132022-09-11 Journal: Journal of Virology [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] activities activity adopted affinity antibodies binding affinity C terminus caused cell-cell fusion develop domain effective Effectiveness foldon foundation fusing fusion fusion inhibitor global public health HR1 HR1 domain Improved increased the risk information inhibit inhibit SARS-CoV-2 inhibitor inhibitors inhibitory inhibitory activity limit MERS MERS-CoV MERS-CoV pseudoviruses motif much higher Multiple NAbs Neutralizing antibodies neutralizing antibody novel pandemic of COVID-19 peptide Peptide inhibitor Peptide Inhibitors peptides potency provide pseudoviruses reported S protein SARS-CoV SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 variant SARS-CoV-2 variants shown significantly Spread the S protein the SARS-CoV-2 theory treating SARS-CoV-2 infection trimer trimeric Vaccine variants viral infection viral S protein viral variant Viral variants VOCs [DOI] 10.1128/jvi.00681-22 PMC 바로가기 [Article Type] Article
Artificial Intelligence-Based Data-Driven Strategy to Accelerate Research, Development, and Clinical Trials of COVID VaccineCOVID 백신의 연구, 개발 및 임상 시험을 가속화하기 위한 인공 지능 기반 데이터 기반 전략Review Published on 2022-07-062022-09-11 Journal: BioMed Research International [Category] COVID19(2023년), SARS, 임상, 치료기술, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Antigen antigens Antiviral artificial artificial intelligence caused clinical Clinical practice clinical trial clinical trials computational approach Computational approaches coronavirus coronavirus disease Coronavirus disease 2019 COVID COVID-19 datasets detect development diagnostic drug effective healthcare facility human coronavirus identify inhibitory introduced Lower medical system Model optimization pandemic problem Research SARS-CoV-2 severe acute respiratory syndrome Coronavirus shown Strategy therapy unique vaccination Vaccinations Vaccine vaccine candidates Vaccine development virus [DOI] 10.1155/2022/7205241 PMC 바로가기 [Article Type] Review
Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathwaySARS-CoV-2 경로를 조절하는 주요 숙주 단백질 및 잠재적 용도 변경 억제제에 대한 기계론적 통찰력Article Published on 2022-07-052022-09-11 Journal: Journal of computational chemistry [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] acute respiratory syndrome camostat catalytic activity Clinical studies clinical study develop dissociation pathways drug drugs Efficacy eIF4E2 energetics finding HDAC2 Host host protein host proteins independent inhibitor inhibitors inhibitory involved Keeping Kinetics mechanism mechanisms Metadynamics molecular molecular dynamics MOST nafamostat pandemic paper pathway Pathways Patient Probability Protein Repurposed drugs residue residues SARS-CoV-2 Severe acute respiratory syndrome severe COVID-19 patients Silmitasertib Support target targets treat Vaccine Valproic acid variant Zotatifin [DOI] 10.1002/jcc.26888 PMC 바로가기 [Article Type] Article
Curcumin inhibits spike protein of new SARS-CoV-2 variant of concern (VOC) Omicron, an in silico study커큐민, 새로운 SARS-CoV-2 변이체(VOC) Omicron의 스파이크 단백질 억제, in silico 연구Article Published on 2022-07-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 변종, [키워드] Allicin Amino acid amino acid substitution B.1.1.529 Capsaicin change Chloroquine Cinnamaldehyde complex coronavirus COVID-19 Curcumin demonstrated disrupt docked dominant evaluate Gingerol Immunity in silico in silico study inhibit inhibitory molecular multiple mutation multiple mutations Native new SARS-CoV-2 omicron Omicron variant physiological piperine Protein RBD RBD domain Receptor binding domain S protein Seven specific treatment spike Spike protein Spike-RBD. stability suggested the Spike therapeutic therapeutic agent three-dimensional structure Vaccine variant variant of SARS-CoV-2 VoC was performed [DOI] 10.1016/j.compbiomed.2022.105552 PMC 바로가기 [Article Type] Article
Anisotine and amarogentin as promising inhibitory candidates against SARS-CoV-2 proteins: a computational investigationSARS-CoV-2 단백질에 대한 유망한 억제 후보로서의 아니소틴 및 아마로젠틴: 전산 조사Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 amarogentin Analysis antiviral activities antiviral activity approach binding energy binding pocket binding pockets candidate Candidates caused Compound coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 drug effective enzyme Extensive feature followed by global public health Host in silico in vitro in vivo inhibitor inhibitors inhibitory Justicia adhatoda limit M pro molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations Ocimum Ocimum sanctum pandemic physicochemical Phytocompounds plant present protease Protein RdRP reported Research research finding researcher RNA-dependent RNA polymerase robust SARS-CoV-2 SARS-CoV-2 protein SARS-CoV-2 proteins SARS-CoV-2 RdRp SARS-CoV-2 spike significantly higher Spike protein Spread Swertia Swertia chirata target therapeutic therapeutic candidates. these compound these compounds Toxicity Viral protein Viral proteins viral replication virus [DOI] 10.1080/07391102.2020.1860133 PMC 바로가기 [Article Type] Article
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2SARS-CoV-2의 약물 가능한 인간 숙주 세포 표적에 대한 유망한 치료제로서 선택된 아프리카 식물의 식물 화합물의 분자 모델링 식별Article Published on 2022-07-012022-09-11 Journal: Journal of molecular graphics & modelling [Category] COVID19(2023년), SARS, 치료제, [키워드] active site acute respiratory syndrome coronavirus African Amino acid amino acid residue angiotensin Angiotensin converting enzyme-2 bafilomycin binding binding energy candidate drug cathepsin cathepsin L caused Cell clinical evaluation clinical evaluations Compound compounds Computational methods coronavirus 2 coronavirus disease Coronavirus disease 2019 COVID-19 Critical enzyme galactoside hACE2 highly pathogenic host cell Host cell targets human cell human cells human host in vitro inhibitor inhibitors of TMPRSS2 inhibitory inhibitory action investigated kaempferol mechanism MLN-4760 Modification modifications modulate molecular dynamics Molecular dynamics simulation myricetin nafamostat Phytocompounds Protein Proteins Replication Research respiratory Respiratory disease respiratory diseases rutinoside SARS-CoV-2 selected Serine severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 Structural analysis subjects subsequent target Therapeutic benefit these compound these compounds TMPRSS2 transmembrane serine protease Verbascoside viral entry viral spike protein viral spike proteins while [DOI] 10.1016/j.jmgm.2022.108185 PMC 바로가기 [Article Type] Article
Evaluation of RT-qPCR Primer-Probe Sets to Inform Public Health Interventions Based on COVID-19 Sewage TestsArticle Published on 2022-06-212022-11-15 Journal: Environmental science & technology [Category] COVID19(2023년), SARS, 치료기술, [키워드] Community convalescent patient COVID-19 COVID-19 case COVID-19 pandemic evaluated experience Hong Kong Impact increasingly inhibitory Interpretation introduced ORF1ab outbreak primer-probe set primer-probe sets Public public health Public health interventions RT-qPCR SARS-CoV-2 selected sensitivity Seven sewage Sewage surveillance specificity Surveillance Test Trial [DOI] 10.1021/acs.est.2c00974 PMC 바로가기