Fast Prediction of Binding Affinities of SARS-CoV-2 Spike Protein and Its Mutants with Antibodies through Intermolecular Interaction Modeling-Based Machine Learning분자간 상호작용 모델링 기반 기계 학습을 통한 SARS-CoV-2 스파이크 단백질 및 항체와의 돌연변이체의 결합 친화도의 빠른 예측Article Published on 2022-07-212022-09-11 Journal: The journal of physical chemistry. B [Category] COVID19(2023년), SARS, 변종, [키워드] addition affinity antibodies antibodies binding antibody resistance Antibody therapeutics antigens approach artificial intelligence base binding binding affinities binding affinity COVID-19 Cryo-electron microscopy develop Effect help Interaction intermolecular interaction intermolecular interactions machine learning machine learning model machine learning models methodology modeling monoclonal antibodies monoclonal antibody mutant Mutation novel SARS-CoV-2 virus overcome pandemic predict prediction produced Receptor binding domain reported SARS-CoV-2 SARS-CoV-2 antibodies SARS-CoV-2 antibody SARS-CoV-2 virus spike Spike protein Structure the binding affinity the spike protein the vaccine variant variants of concern was used wild-type wild-type virus X-ray crystallography [DOI] 10.1021/acs.jpcb.2c02123 PMC 바로가기 [Article Type] Article
Structure of a Vaccine-Induced, Germline-Encoded Human Antibody Defines a Neutralizing Epitope on the SARS-CoV-2 Spike N-Terminal Domain백신 유도 생식계열 인코딩 인간 항체의 구조는 SARS-CoV-2 스파이크 N-말단 도메인에서 중화 에피토프를 정의합니다Article Published on 2022-06-282022-09-11 Journal: mBio [Category] COVID19(2023년), MERS, SARS, 변종, 진단, [키워드] (Alpha) (Beta) activated acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 adaptive Adaptive immunity Affinity maturation Alpha antibody Antigen arms race B cell B.1.1.529 B.1.1.7 B.1.351 B.1.617.2 Beta Biliverdin bind binding Cell cognate antigen complementarity-determining region complex conserved coronavirus cryo-EM Donor electron microscopy engage epitope evolutionary arms race Genetic germ line HCDR3 heme high-resolution structure Host Human hydrophobic Infection intermolecular interaction intermolecular interactions knowledge mAb maintain metabolite monoclonal monoclonal antibodies monoclonal antibody mRNA vaccination N-terminal domain neutralize Neutralizing NTD pathogen plasmablast plasmablasts provide respiratory responses reveal SARS-CoV-2 SARS-CoV-2 spike sequence severe acute respiratory syndrome Coronavirus shown spike spike glycoprotein Structure the SARS-CoV-2 the vaccine undergo vaccination Vaccine vaccine immunogen variant variants Viral viral strain viral variant Viral variants [DOI] 10.1128/mbio.03580-21 PMC 바로가기 [Article Type] Article
Bean Extract-Based Gargle for Efficient Diagnosis of Active COVID-19 Infection Using Rapid Antigen Tests신속한 항원 테스트를 사용하여 활성 COVID-19 감염의 효율적인 진단을 위한 콩 추출물 기반 가글Research Article Published on 2022-02-162022-09-10 Journal: Microbiology Spectrum [Category] COVID19(2023년), MERS, SARS, 변종, 진단, 치료기술, [키워드] Ag-RDT Ag-RDTs Alpha alpha and delta variants alternative analyzed Antigen Asymptomatic Bean canavalin clinical trial Concentration COVID-19 COVID-19 cases COVID-19 patient COVID-19 patients Delta delta variant Delta variants Detachment Detection sensitivity diagnostic diagnostic test domain early diagnosis efficient ENhance evaluated Evidence gargle hACE2 healthy individual healthy individuals ingredient initial intermolecular interaction intermolecular interactions less management Mass screening Nasopharyngeal swab nasopharyngeal swabs noninvasive NPs oral virus Patient patients hospitalized Physicochemical properties Rapid Rapid diagnostic test RDTs RT-PCR saliva specimen saliva specimens salivary SARS-CoV-2 SARS-CoV-2 spike protein SARS-CoV-2 spike proteins SARS-CoV-2 variant screening process sensitivities sensitivity significantly Specificities specificity Spike proteins symptomatic symptomatic and asymptomatic Test tested the SARS-CoV-2 variants Viral Viral detection virus [DOI] 10.1128/spectrum.01614-21 PMC 바로가기 [Article Type] Research Article
Possibility of HIV-1 protease inhibitors-clinical trial drugs as repurposed drugs for SARS-CoV-2 main protease: a molecular docking, molecular dynamics and binding free energy simulation studySARS-COV-2 주 프로테아제를위한 용도로 인한 약물로서 HIV-1 프로테아제 억제제-임상 시험 약물의 가능성 : 분자 도킹, 분자 역학 및 결합 자유 에너지 시뮬레이션 연구Article Published on 2021-09-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, 치료제, [키워드] active site Amino acid amino acids Antiviral bind binding binding free energy binding mechanism clinical trial complexes COVID-19 COVID-19 pandemic develop docking result docking results drug Drug repurposing enzyme form free energy Free energy calculations help HIV-1 HIV-1 protease clinical trial drugs in silico inhibitor inhibitors inhibitors of SARS-CoV-2 Initially Interaction intermolecular interaction intermolecular interactions key amino acid key amino acids M pro MD simulations molecular molecular basis molecular docking molecular dynamics overcome performed protease Repurposed drug Repurposed drugs RMSD RMSF SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 virus SARS-COV-2Mpro Scientific community strong interaction the SARS-CoV-2 the SARS-CoV-2 virus therapeutic agents TMC310911 Trial Wuhan Wuhan, China [DOI] 10.1080/07391102.2020.1786459 PMC 바로가기 [Article Type] Article
Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study전자 및 분자 도킹 연구를 사용한 SARS-CoV-2에 대한 Linezolid의 잠재적 활성Article Published on 2021-07-082022-09-11 Journal: Journal of molecular modeling [Category] SARS, 치료제, [키워드] absence ACE2 Analysis attenuation binding energy biological activity complexes COVID-19 develop docking domain drug ECD effective enzyme Evolution expected faster fluorine global pandemic indicated Interaction intermolecular interactions Linezolid medication Model Modification Mol molecular docking PDB performed positive Potential powerful tool RBD Receptor-binding domain SARS-CoV-2 SARS-CoV-2 RBD SARS-CoV-2 spike protein Schulz Scientific community Spike protein syndrome theory Therapies was performed [DOI] 10.1007/s00894-021-04828-8 PMC 바로가기 [Article Type] Article
Exploring the potential of novel phenolic compounds as potential therapeutic candidates against SARS-CoV-2, using quantum chemistry, molecular docking and dynamic studies양자 화학, 분자 도킹 및 동적 연구를 사용하여 SARS-CoV-2에 대한 잠재적인 치료 후보로서 새로운 페놀 화합물의 잠재력 탐색Article Published on 2021-07-012022-09-11 Journal: Bioorganic & medicinal chemistry letters [Category] SARS, 치료제, [키워드] ADMET Analysis binding affinity candidate chain complex Compound compounds distributions electrostatic hydrogen hydrogen bond interaction hydrophobic in vitro in vivo indicate inhibitor inhibitors Interaction intermolecular interaction intermolecular interactions investigated Ligand molecular molecular docking molecular dynamic simulations molecular dynamics Molecular dynamics simulation nsp13 Phenolic compounds Protein RMSD RMSF SARS-CoV-2 SARS-CoV-2 protein stability Structure structures synthetic therapeutic virus [DOI] 10.1016/j.bmcl.2021.128079 PMC 바로가기 [Article Type] Article
Problems associated with antiviral drugs and vaccines development for COVID-19: approach to intervention using expression vectors via GPI anchorReview Published on 2021-05-132023-06-15 Journal: Nucleosides, nucleotides & nucleic acids [Category] MERS, [키워드] Angiotensin-converting enzyme 2 (ACE2) Coronavirus disease 2019 (COVID-19) expression vectors via GPI anchor intermolecular interactions mutations Severe acquired respiratory syndrome (SARS) spike (S) protein [DOI] 10.1080/15257770.2021.1914851 PMC 바로가기 [Article Type] Review
Structural Consequences of Variation in SARS-CoV-2 B.1.1.7Article Published on 2021-04-252022-10-30 Journal: Journal of cellular immunology [Category] COVID-19, [키워드] A570D ACE2 Alter Angiotensin converting enzyme-2 asked B.1.1.7 binding Characteristics circulating cleavage consequence Contact D614G D614G mutation Drug discovery Effects evaluated Evolution faster fixed functional high affinity host cell immune evasion immune response intermolecular interactions involved mechanisms mutated Mutation N501Y New Protein reduced Replication S1 and S2 S982A SARS-CoV-2 SARS-CoV-2 B.1.1.7 SARS-CoV-2 strain spike glycoprotein Structural analysis subunit subunits the spike protein thought Transmissibility trimer trimeric spike UK variant B.1.1.7 unique United Kingdom variant variant spike virus Virus life cycle virus transmissibility Wuhan Wuhan-Hu-1 Wuhan-Hu-1 spike protein [DOI] 10.33696/immunology.3.085 PMC 바로가기 [Article Type] Article