Computational characterization of homologous ligands binding to a deep hydrophobic pocket in Shigella flexneri pilot protein MxiMarticle Published on 2022-12-312024-09-01 Journal: Proteins: Structure, Function, and Bioinformatics [Category] 세균성이질, [키워드] Free energy calculations hydrophobic pocket molecular dynamics MxiM protein-ligand binding [Article Type] article
A Retinol Derivative Inhibits SARS-CoV-2 Infection by Interrupting Spike-Mediated Cellular EntryArticle Published on 2022-08-302022-11-15 Journal: mBio [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] acute respiratory syndrome all-trans retinoic acid analogue antibody antiviral activity Apoptosis ATRA bind binding Cell cellular cellular entry Compound coronavirus Coronaviruses COVID-19 derivative disease Efficacy etiological agent feasibility global pandemic growth human cell line hydrophobic pocket include inhibitory Interaction Interrupting life-threatening coronavirus disease Lower respiratory tract mechanism metabolite organ systems Organoid pharmacological physiological prevention of COVID-19 RBD Receptor binding domain regulate reported retinol S trimer SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 variant SARS-CoV-2 variants Spike protein structural mechanism. the SARS-CoV-2 therapeutic trimer Vaccine vitamin A [DOI] 10.1128/mbio.01485-22 PMC 바로가기
Inhibition Ability of Natural Compounds on Receptor-Binding Domain of SARS-CoV2: An In Silico ApproachArticle Published on 2021-12-182022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] Ability ACE2 receptor addressed Admission Algorithm applied approaches binding binding affinity cells Combination complexes Compound computer-aided drug design COVID-19 docking domain drug effective feature help human cells hydrophobic pocket identify in silico Infection inhibition interactions lack Ligand ligands machine machine learning medication molecular molecular docking molecular dynamics (MD) simulations Molecular simulation natural natural compounds plethora RBD receptor Receptor-binding domain SARS-CoV-2 virus SARS-CoV-2: RBD Specific the RBD the spike protein treat Trial triggered Virtual screening virus was obtained were used [DOI] 10.3390/ph14121328 PMC 바로가기 [Article Type] Article
Structural insights into the cross-neutralization of SARS-CoV and SARS-CoV-2 by the human monoclonal antibody 47D11Research Article Published on 2021-06-022022-10-28 Journal: Science Advances [Category] COVID-19, SARS, [키워드] ACE2 binding site animal model antibody aromatic residues bind CDRH3 Combination complex cross-neutralization cross-neutralizing cross-protective cryo-EM structure distal domain ectodomain epitope escape mutation Fab highlight Human monoclonal antibody hydrophobic pocket molecular basis monoclonal antibody Neutralizing Prophylactic receptor-binding motif Respiratory disease reveal SARS-CoV SARS-CoV-2 SARS-CoV-2 antibody the SARS-CoV-2 therapy for COVID-19 trimeric spike [DOI] 10.1126/sciadv.abf5632 PMC 바로가기 [Article Type] Research Article
Diverse immunoglobulin gene usage and convergent epitope targeting in neutralizing antibody responses to SARS-CoV-2SARS-CoV-2에 대한 항체 반응을 중화하기 위한 다양한 면역글로불린 유전자 사용 및 수렴 에피토프 표적화Article Published on 2021-04-242022-09-12 Journal: Cell Reports [Category] MERS, SARS, 진단, [키워드] Abstract ACE2 analyzed angiotensin-converting enzyme 2 antibody Antibody Response B cell bind binding CDR Cohort complex convalescent COVID-19 patients convalescent patient convergent epitope targeting diverse immunoglobulin gene usage effective elicit epitope fraction hydrophobic pocket Immunoglobulin independent individual interact mAb mAbs motif Neutralizing neutralizing antibody Neutralizing antibody response neutralizing monoclonal antibody RBD RBD-ACE2 receptor Receptor binding Receptor binding domain receptor binding site SARS-CoV-2 SARS-CoV-2 spike protein the RBD Vaccine while [DOI] 10.1016/j.celrep.2021.109109 PMC 바로가기 [Article Type] Article
Kobophenol A Inhibits Binding of Host ACE2 Receptor with Spike RBD Domain of SARS-CoV-2, a Lead Compound for Blocking COVID-19코보페놀 A는 COVID-19 차단을 위한 리드 화합물인 SARS-CoV-2의 스파이크 RBD 도메인과 숙주 ACE2 수용체의 결합을 억제합니다Article Published on 2021-02-252022-09-11 Journal: The journal of physical chemistry letters [Category] 신약개발, [키워드] ACE2 ACE2 receptor angiotensin binding binding free energies binding free energy blocking Cell Compound COVID-19 docking Docking studies free energies Host human Angiotensin-converting enzyme hydrophobic hydrophobic pocket in vitro inhibit inhibit SARS-CoV-2 inhibitor inhibitors Interaction lead library molecular dynamics Molecular dynamics simulation molecular dynamics simulations predicted RBD receptor Receptor binding domain SARS-CoV-2 SARS-CoV-2 viral infection spike Spike receptor binding domain Viral viral infection Virtual screening [DOI] 10.1021/acs.jpclett.0c03119 PMC 바로가기 [Article Type] Article
Virion Secretion of Hepatitis B Virus Naturally Occurring Core Antigen VariantsReview Published on 2020-12-302023-06-03 Journal: Cells [Category] B형 간염, Fulltext, [키워드] compensatory mutation genome maturation HBV core antigen Hepatitis B virus (HBV) hydrodynamic mouse model hydrophobic pocket immature virion secretion naturally occurring mutation persistence [DOI] 10.3390/cells10010043 PMC 바로가기 [Article Type] Review
In Silico Structure-Based Repositioning of Approved Drugs for Spike Glycoprotein S2 Domain Fusion Peptide of SARS-CoV-2: Rationale from Molecular Dynamics and Binding Free Energy CalculationsResearch Article Published on 2020-09-222022-10-29 Journal: mSystems [Category] COVID-19, [키워드] ACE-2 acute respiratory syndrome analyzed angiotensin-converting enzyme 2 antiviral properties attribute binding binding free energy binding site biological systems calculation classical computer-aided drug design coronavirus coronavirus disease COVID-19 direct fusion docking drug Drug discovery Dynamics energy evaluated exhibit Features Free free energy fusion fusion peptide fusion protein Host host cell host cell receptor hydrophobic pocket inferences Interaction mechanism membrane molecular molecular docking molecular dynamics Molecular dynamics simulation molecular mechanics/generalized Born model and solvent accessibility pandemic physiological Protein provide rationale reported repositioning repurposing residue residues S2 domain S2 fusion peptide-containing domain SARS-CoV-2 screened selected selected drug severe acute respiratory syndrome coronavirus 2 shown small molecule Small molecules solvent spike Spike protein statistical the S protein the SARS-CoV-2 Trajectories variables virus were used [DOI] 10.1128/mSystems.00382-20 PMC 바로가기 [Article Type] Research Article
Receptor-interacting protein kinase 1 (RIPK1) as a therapeutic target Reviews Published on 2020-07-152022-10-05 Journal: Nature Reviews Drug Discovery [Category] 바이오마커, [키워드] Autoimmune cell death clinical trial clinical trials conditions demonstrated disease-associated highlighting hydrophobic pocket Inflammation Inflammatory inhibitor mitigate Mutation neurodegenerative Pathways Potential Protein regulatory domain RIPK1 selective Sepsis therapeutic target Treatment unique [DOI] 10.1038/s41573-020-0071-y [Article Type] Reviews