Virtual Screening and Quantum Chemistry Analysis for SARS-CoV-2 RNA-Dependent RNA Polymerase Using the ChEMBL Database: Reproduction of the Remdesivir-RTP and Favipiravir-RTP Binding Modes Obtained from Cryo-EM Experiments with High Binding AffinityArticle Published on 2022-09-202022-11-15 Journal: International Journal of Molecular Sciences [Category] SARS, 신약개발, 치료법, 치료제, [키워드] acute respiratory syndrome adopted affinity analysis anti-SARS-CoV-2 anti-viral activity approved binding affinity binding free energy ChEMBL Chemistry clinical development Compound coronavirus coronavirus disease COVID-19 Cryo-electron microscopy cryo-EM cryo-EM structure database docking drug drug candidates drug library drug repositioning drugs dsRNA fragment molecular orbital calculation Frequency frequency analysis interactions mode molecular Novel coronavirus ONIOM geometry optimization calculation pathogenic PDB performed predicted quantum quantum chemistry calculation RdRP reported reproduction RNA RNA-dependent RNA polymerase SARS-CoV-2 Screening screenings significantly suggested Treatment Virtual screening virtual screening. was performed [DOI] 10.3390/ijms231911009 PMC 바로가기
SARS-CoV-2 Spike Proteins and Cell-Cell Communication Inhibits TFPI and Induces Thrombogenic Factors in Human Lung Microvascular Endothelial Cells and Neutrophils: Implications for COVID-19 Coagulopathy PathogenesisArticle Published on 2022-09-092022-11-16 Journal: International Journal of Molecular Sciences [Category] SARS, 변종, [키워드] ACE2 acute respiratory distress alveolar angiotensin-converting enzyme 2 binding blocked Blood coagulation Capillaries cell types cellular co-culture Coagulopathy communication Contact COVID-19 COVID-19 patient Delta Disease progression drug DTNB endothelial Endothelial cell endotheliopathy Evidence Express expression extrinsic pathway Factor Factor-V fibrinogen functional groups had no Human human lung human lung endothelial cells humans induce infect inhibited inhibitor interactions investigated leukocyte mechanism Microvascular thrombosis neutrophil Neutrophils Pathogenesis pathway Patient potential mechanisms prevented Protein pulmonary complication Pulmonary endothelium recombinant S-protein SARS-CoV-2 SARS-CoV-2 spike SARS-CoV-2 spike proteins SARS-CoV-2 variant SARS-CoV-2 virion secretion severe lung injury significantly increased spike syndrome target cell TFPI therapeutic strategy thrombin thrombomodulin thrombosis tissue Tissue factor. Transcriptional upregulation vascular endothelial cell vessel Wuhan [DOI] 10.3390/ijms231810436 PMC 바로가기
Effect of Delta and Omicron Mutations on the RBD-SD1 Domain of the Spike Protein in SARS-CoV-2 and the Omicron Mutations on RBD-ACE2 Interface ComplexArticle Published on 2022-09-032022-11-16 Journal: International Journal of Molecular Sciences [Category] SARS, 변종, 유전자 메커니즘, [키워드] AABPU ACE2 Affect Amino acid atomic level bind Delta delta variant distributions domain Effect Efficacy help human ACE2 receptor Impact implication in-depth analysis information Interaction interactions interatomic interaction interface mechanism Mutation omicron Omicron variant partial charge. penetration RBD RBD mutation RBD-ACE2 RBD-ACE2 complex RBD-SD1 domain S-protein SARS-CoV-2 SARS-CoV-2 virus significantly increased specific mutation spike-protein the Spike Therapies Treatment Vaccine variant wild-type strain [DOI] 10.3390/ijms231710091 PMC 바로가기
Kinetics of humoral immune response over 17 months of COVID-19 pandemic in a large cohort of healthcare workers in Spain: the ProHEpiC-19 studyArticle Published on 2022-09-032022-11-15 Journal: BMC Infectious Diseases [Category] SARS, 진단, [키워드] antibodies Asymptomatic Barcelona clinical Clinical spectrum Cohort COVID-19 COVID-19 pandemic criteria Critical determine Diagnosis disease disease severity Effect exceptional Factor Gender Health care health care workers healthcare healthcare worker healthy heterogeneous humoral immune response Humoral immunity IgG IgG and IgM IgM IgM and IgG immune response infected with SARS-CoV-2 interactions Kinetics kinetics of antibody large cohort Ministry of Health nine non-linear mixed model Non-linear mixed models nucleocapsid participant patients with asymptomatic positive provide public health Regional remained SARS-CoV-2 SARS-CoV-2 antibody SARS-COV-2 infection Seroprevalence seroprevalence. Significant study period the SARS-CoV-2 virus threshold understanding vaccination [DOI] 10.1186/s12879-022-07696-6 PMC 바로가기
Consensus of the Liaison-Psychiatry Committee of the Colombian Psychiatric Association on the Diagnosis and Treatment of Delirium in the Context of the COVID-19 PandemicPractice guideline Published on 2022-09-012022-10-05 Journal: Revista Colombiana de Psiquiatría (English ed.) [Category] COVID19(2023년), SARS, 진단, 치료법, 치료제, [키워드] absence alteration Antipsychotics approach Brain Care caused Committee Consensus Context Coronavirus infection cough COVID-19 delirium Diagnosis diagnostic diagnostic techniques and procedures disease disorder Evidence Fever Health hospital Hospitalization increase increase in Infection interactions lung malaise Mental morbidity and mortality New coronavirus organ pandemic Patient pharmacological pharmacological treatment recommendation SARS-CoV-2 severe SARS-CoV-2 Side effect supported the patient Treatment treatments [DOI] 10.1016/j.rcpeng.2020.11.008 [Article Type] Practice guideline
Decavanadate interactions with the elements of the SARS-CoV-2 spike protein highlight the potential role of electrostatics in disrupting the infectivity cycleSARS-CoV-2 스파이크 단백질 요소와의 Decavanadate 상호 작용은 감염 주기를 방해하는 정전기의 잠재적 역할을 강조합니다Article Published on 2022-09-012022-09-11 Journal: Journal of inorganic biochemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] Antiviral antiviral agent approach association binding biological properties biological property carried collected data coronavirus COVID-19 cytotoxicity decrease disrupt disrupting drug design effective Effectiveness effort electrostatic force electrostatic forces element ENhance Evidence furin furin cleavage site highlight Host host cell host cell membrane identify In vitro studies in vitro study infected cells Interaction interactions less mass spectrometry molecular Native Novel coronavirus Polyanion polybasic Polyoxidometalate Protein Protein binding Proteolytic processing provide receptor Receptor-binding domain robust robustness Safe SARS-CoV-2 entry SARS-CoV-2 infected cell SARS-CoV-2 infected cells SARS-CoV-2 spike protein shown Spike protein the receptor-binding domain the SARS-CoV-2 the spike protein therapeutic therapeutic agent therapeutic agents Therapeutics utility Vanadium Vanadium. variety Viral mutations while [DOI] 10.1016/j.jinorgbio.2022.111899 PMC 바로가기 [Article Type] Article
In Silico Evaluation of Sesquiterpenes and Benzoxazinoids Phytotoxins against Mpro, RNA Replicase and Spike Protein of SARS-CoV-2 by Molecular Dynamics. Inspired by NatureArticle Published on 2022-08-292022-11-15 Journal: Toxins [Category] SARS, 치료제, [키워드] active against added addition Analysis antiviral activities benzoxazinoid calculated candidate complex complexes Compound COVID-19 derivative derivatives described docking docking score Dynamics ENhance evaluated fluctuation generate Hydrogen bond in silico interactions kinetic M pro molecular molecular docking molecular dynamics MPro Nature Phytotoxin protease Protein protein-ligand replicase RMSD RNA SARS-CoV-2 selected Sesquiterpene sesquiterpene. shown spike spike glycoprotein Spike protein stability tested the spike protein virus were assessed [DOI] 10.3390/toxins14090599 PMC 바로가기
Genetically Engineered MRI-Trackable Extracellular Vesicles as SARS-CoV-2 Mimetics for Mapping ACE2 Binding In VivoArticle Published on 2022-08-232022-11-16 Journal: ACS Nano [Category] SARS, 변종, 유전자 메커니즘, [키워드] ACE2 ACE2 receptor approach binding complex coronavirus event EVs Extracellular extracellular vesicle Genetic genetic engineering hazard in vivo Interaction interactions ligand−receptor binding mapping mechanism MRI Mutagenesis mutant pandemic pathogenic virus platform predicted Protein raised RBD Receptor binding domain Safe SARS-CoV-2 subjects superparamagnetic iron oxide nanoparticles (SPIONs) the RBD tissues variant virus virus mimetics. viruses [DOI] 10.1021/acsnano.2c03119 PMC 바로가기
Unbiased discovery of autoantibodies associated with severe COVID-19 via genome-scale self-assembled DNA-barcoded protein libraries Research Published on 2022-08-192022-10-05 Journal: Nature biomedical engineering [Category] 임상, 치료기술, 치료법, [키워드] addition analysis Analysis autoantibody autoreactive antibody can be used circulating convalescent plasma COVID-19 detect DNA expressed facilitate FIVE full-length protein healthy IFN IFN-α individuals with COVID-19 interactions interferon life-threatening life-threatening coronavirus disease Neutralizing ORFeome Patient plasma plasma sample plasma samples Protein Sequencing severe COVID-19 unique [DOI] 10.1038/s41551-022-00925-y [Article Type] Research
Nanomechanical analysis of SARS-CoV-2 variants and predictions of infectiousness and lethalityArticle Published on 2022-08-102022-11-16 Journal: Soft matter [Category] SARS, 변종, [키워드] Alpha variant Analysis approach B.1.351 B.1.617.2 Beta cause circulation COVID-19 D614G D614G mutation delta variant Effect epidemiological estimate explain higher infectivity interactions less Lineage Lineage B.1.1.7 molecular mutate Mutation offer pathogen pathway predict predicted Predictive Prevalence SARS-CoV-2 variant spike mutation Spike protein Spread strain variant variants virus virus spike protein viruses [DOI] 10.1039/d1sm01181b PMC 바로가기