Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulationsResearch article Published on 2021-08-012022-10-05 Journal: Computers in biology and medicine [Category] SARS, 신약개발, [키워드] ACE2 proteins ACE2-RBD acute respiratory syndrome approach binding binding domain binding site caused Clustering analysis conformation conformational Conformational ensemble conformations Coronavirus-2 COVID-19 death docking scores drug drug design Drug repurposing drugs exhibited FDA approved drug help human ACE2 identify inhibiting Interaction investigated MD simulation MD simulations molecular Molecular dynamics simulation plasticity predicted RBD Receptor binding domain Respiratory disease responsible SARS-CoV-2 SARS-CoV-2 RBD SARS-CoV-2 receptor significantly Spike protein stability the RBD the SARS-CoV-2 Virtual screening virus infection were used worldwide pandemic [DOI] 10.1016/j.compbiomed.2021.104634 [Article Type] Research article
Comprehensive virtual screening of 4.8 k flavonoids reveals novel insights into allosteric inhibition of SARS-CoV-2 M PRO4.8K 플라보노이드의 포괄적 인 가상 스크리닝Article Published on 2021-07-292022-09-10 Journal: Scientific Reports [Category] SARS, 변종, 치료제, [키워드] absence active site affected Analysis antiviral activity AutoDock AutoDock vina Comprehensive Computational biology and bioinformatics Coronaviruses criteria curated database docking Drug discovery flavonoid flavonoids hinge movement in silico inactive inhibit inhibition assay Inhibition assays inhibitors Interpretation lack limitation mechanism molecular molecular dynamics mutant Pathways plasticity protease reason reported reveal robust SARS-CoV SARS-CoV-2 SARS-CoV-2 main protease structural biology triggered Usage Virtual screening [DOI] 10.1038/s41598-021-94951-6 PMC 바로가기 [Article Type] Article
Design and proof of concept for targeted phage-based COVID-19 vaccination strategies with a streamlined cold-free supply chain423 Published on 2021-07-272022-10-29 Journal: Proceedings of the National Academy of Sciences of [Category] COVID-19, [키워드] AAVP Administered aerosolization Antibody Response Antigen approach attributes Bacteria circulation CMV promoter coronavirus disease COVID-19 COVID-19 pandemic COVID-19 vaccination COVID-19 vaccine COVID-19 vaccine development development displaying effective vaccine elicit Emergency use authorization epitope experiments expression gene delivery Genetic highly pathogenic humans humoral immune response immunization imperative infect inherent initial injected Ligand lung lung epithelium mice Particle Particles peptide performed phage phage display plasticity platform Protein Rapid Research robust S protein S protein-specific antibody safety profile SARS-CoV-2 SARS-CoV-2 S protein Significance stability subcutaneous vaccination sustained temperature the SARS-CoV-2 transgene translational Transport unique vaccination Vaccine Vaccine development virus widespread [DOI] 10.1073/pnas.2105739118 PMC 바로가기 [Article Type] 423
Monocytes and Macrophages in COVID-19COVID-19의 단핵구 및 대식세포Review Published on 2021-07-212022-09-11 Journal: Frontiers in Immunology [Category] SARS, 유전자 메커니즘, [키워드] affected alarmin alveolar macrophage Blood caused cellular characterized clinical manifestation clinical manifestations common cold complex Consequences contagious cough COVID-19 Critical defend Defense detrimental developmental disease dominant dysfunction dysregulated effector cell exacerbating expression Fever Health heterogeneous group HLA-DR homeostasis homeostatic Host host defense hyperinflammation Infection infiltrating Inflammation Inflammatory inflammatory monocyte interferon-stimulated gene invading pathogen invading pathogens knowledge Macrophage macrophage phenotype macrophage phenotypes macrophages mammalian mechanisms mild common cold Moderate COVID-19 monocyte Monocytes mononuclear phagocyte multi-organ failure organism organs pandemic pathogen Pathogens pathological condition pathological conditions patients with moderate phagocytes phenotype plasticity pro-inflammatory cytokine pro-inflammatory cytokine release pulmonary recruited recruitment repair respiratory respiratory distress responsible resulting SARS-CoV-2 scRNA-seq severe disease Severe respiratory distress Symptoms tissue tissue damage Viral viral disease viral infection viral infections while [DOI] 10.3389/fimmu.2021.720109 PMC 바로가기 [Article Type] Review
Adversity in early life and pregnancy are immunologically distinct from total life adversity: macrophage-associated phenotypes in women exposed to interpersonal violence초기 생애 및 임신의 역경은 전체 삶의 역경과 면역학적으로 구별됩니다: 대인관계 폭력에 노출된 여성의 대식세포 관련 표현형Article Published on 2021-07-202022-09-10 Journal: Translational Psychiatry [Category] SARS, 바이오마커, 유전자 메커니즘, [키워드] Adjusting age Anti-inflammatory anti-inflammatory cytokine CD14 CD14+ monocyte CD14+ monocytes cDNA library childhood Chronic diseases Cohort CRP cytokine Cytokines demographics early childhood early life adversity endotoxin evaluate examined exposure to Gene Expression Health Human behaviour IL-10 IL-1ra IL-1ß IL-4 IL-6 Illumina HiSeq immune immune mechanism immunologically immunosuppressive Inflammatory life Monocytes phenotype Physiology plasticity Predictive markers Pregnancy Primary outcome pro-inflammatory Psychopathology retrospective RNA sequencing seeking Sensitivity and specificity Sepsis serum severe COVID-19 socioeconomic status TNF-a Tolerance trauma Treatment women [DOI] 10.1038/s41398-021-01498-1 PMC 바로가기 [Article Type] Article
Microglial Implications in SARS-CoV-2 Infection and COVID-19: Lessons From Viral RNA Neurotropism and Possible Relevance to Parkinson’s DiseaseNeuroscience Published on 2021-06-152022-10-31 Journal: Frontiers in Cellular Neuroscience [Category] COVID-19, [키워드] acute respiratory syndrome addition Brain cells Central nervous system change clearance CNS contribute coronavirus Coronavirus disease 2019 COVID-19 death delirium disease disorders Genetic globe highlight homeostatic Hyposmia immunopathology in viral include individual Infection infections Invasion lesson mechanism Meningitis MERS-CoV microglia microglial Middle East neurodegeneration Neurodegenerative diseases Neuroinvasive neurological Neurological symptom neurons neuropsychiatric disorders neurotropic outbreak pandemic Parkinson’s disease Parkinson’s disease pathogenic pathophysiology plasticity provide re-infected Reinfection Relevance respiratory syndrome coronavirus response responsible rising RNA RNA virus SARS-CoV-2 SARS-COV-2 infection stroke vasculature viral clearance viral infection viral RNA neurotropism [DOI] 10.3389/fncel.2021.670298 PMC 바로가기 [Article Type] Neuroscience
Integrated Biophysical Modeling of the SARS-CoV-2 Spike Protein Binding and Allosteric Interactions with AntibodiesSARS-CoV-2 스파이크 단백질 결합 및 항체와의 알로스테릭 상호작용의 통합 생물물리학적 모델링Article Published on 2021-05-132022-09-11 Journal: The journal of physical chemistry. B [Category] SARS, 유전자 메커니즘, [키워드] acute respiratory syndrome Analysis antibodies antibody approach binding biochemical change Cluster complexes conformational CR3022 cross-talk deep mutagenesis demonstrated domain epitope Epitopes functional Hierarchical highlighting hotspot in silico mechanism modeling modulating modulation molecular dynamics Molecular dynamics simulation molecular mechanism molecular mechanisms molecular simulations Mutation network analysis neutralization panel of antibody Perturbation plasticity Quantitative RBD Region Regulatory responses S proteins S309 SARS-CoV-2 S protein SARS-CoV-2 spike proteins sensitivity Severe acute respiratory syndrome Signaling spike spike glycoprotein Spike protein Spike proteins spike trimer the SARS-CoV-2 [DOI] 10.1021/acs.jpcb.1c00395 PMC 바로가기 [Article Type] Article
Population Dynamics and Structural Effects at Short and Long Range Support the Hypothesis of the Selective Advantage of the G614 SARS-CoV-2 Spike VariantG614 SARS-CoV-2 스파이크 변형의 선택적 이점에 대한 가설을 뒷받침하는 근거리 및 장거리 인구 역학 및 구조적 효과Article Published on 2021-05-042022-09-11 Journal: Molecular Biology and Evolution [Category] SARS, 변종, [키워드] affecting clinical samples coalescent-based inference conformational connection country domain drugs Dynamics Effect Epidemics explain explained Frequency functional furin G614 variant generalized linear mixed models genomic variant genomic variants Hypothesis increase infections information invasive linear Long Modification modify molecular molecular dynamics molecular dynamics simulations plasticity Population Population dynamics propagule proteolytic Range reached Receptor-binding domain S1/S2 SARS-CoV-2 SARS-CoV-2 evolution selective spike Spike protein Spread statistical analyses Support the receptor-binding domain the spike protein Transmission variant virus [DOI] 10.1093/molbev/msaa337 PMC 바로가기 [Article Type] Article
Importance of glutamine 189 flexibility in SARS-CoV-2 main protease: Lesson learned from in silico virtual screening of ChEMBL database and molecular dynamicsSARS-CoV-2 주요 프로테아제에서 글루타민 189 유연성의 중요성: ChEMBL 데이터베이스 및 분자 역학의 인실리코 가상 스크리닝에서 얻은 교훈Article Published on 2021-05-012022-09-11 Journal: European journal of pharmaceutical sciences : offi [Category] SARS, 치료제, [키워드] approved caused ChEMBL ChEMBL database Clinical management complexes Compound COVID-19 database evaluated filtered finger GLN189 global pandemic Glutamine Importance in silico include infected patient infected patients infection control inhibitor inhibitory activity lesson MD simulation mechanical ventilator molecular molecular docking molecular dynamics Molecular dynamics (MD) outbreak oxygen performed pharmacological pharmacophore Pharmacophore elucidation pharmacophores plasticity protease Protein target Repurposed drug Repurposed drugs S-protein SARS-CoV-2 SARS-CoV-2 main protease social distancing supplemental oxygen Support supportive care targets the SARS-CoV-2 therapeutic efficacy training set treating COVID-19 US-FDA Virtual screening were used WHO guideline [DOI] 10.1016/j.ejps.2021.105744 PMC 바로가기 [Article Type] Article
Mesenchymal stem/stromal cells as a valuable source for the treatment of immune-mediated disordersReview Published on 2021-03-182022-10-29 Journal: Stem Cell Research & Therapy [Category] COVID-19, SARS, [키워드] adipocyte adipose Bone marrow CD105 CD14 CD34 CD45 CD73 Cell cell type chemokines chondrocyte conditions Coronavirus disease 2019 (COVID-19) COVID-19 criteria Crohn’s disease Culture Cytokines disease disorder disorders effective eligible evaluated exceptional expression feature global scientific community Graft versus host diseases (GVHD) GVHD HLA-DR homing Host identify Immune cell Immune-mediated immunomodulatory in vitro Infectious disease infiltration Inflammatory response involved ISCT lack leucocyte Mesenchymal stem/stromal cells (MSCs) Migration modulate molecular mechanism MSC MSCs multiple sclerosis Multiple sclerosis (MS) novel coronavirus disease Osteoarthritis Osteoarthritis (OA) over pathway Patient plasticity recent finding regulated released required Secretome signaling molecule Society Source suggested synergy target cell therapeutic Therapeutic molecule therapeutic option tissue Treatment umbilical [DOI] 10.1186/s13287-021-02265-1 PMC 바로가기 [Article Type] Review