SARS-CoV-2 Omicron Variant Binds to Human Cells More Strongly than the Wild Type: Evidence from Molecular Dynamics SimulationSARS-CoV-2 오미크론 변이체는 야생형보다 더 강력하게 인간 세포에 결합합니다: 분자 역학 시뮬레이션의 증거Article Published on 2022-06-302022-09-11 Journal: The journal of physical chemistry. B [Category] COVID19(2023년), SARS, 변종, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 addition angiotensin B.1.1.529 bind binding affinities binding affinity binding free energy calculated comparable complex computational studies Computational study contagious coronavirus COVID-19 pandemic Critical distribution domain Dynamics electrostatic interaction ENhance examined free energy glycan glycans hACE2 heterogeneous homogeneous Human human Angiotensin-converting enzyme Human angiotensin-converting enzyme 2 human cell human cells infection rate Interaction molecular molecular dynamics Molecular dynamics simulation Molecular mechanics Mutation omicron Omicron variant Open problem pandemic RBD Receptor binding domain reported residue SARS-CoV-2 severe acute respiratory syndrome Coronavirus shown Simulation Spike protein stability surface area T478K the binding affinity the RBD variant viral RBD wild type [DOI] 10.1021/acs.jpcb.2c01048 PMC 바로가기 [Article Type] Article
Multi-Step In Silico Discovery of Natural Drugs against COVID-19 Targeting Main Protease주요 프로테아제를 표적으로 하는 COVID-19에 대한 천연 약물의 다중 단계 In Silico 발견Article Published on 2022-06-212022-09-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 치료제, [키워드] 6LU7 Antiviral compounds binding affinities binding mode carried co-crystallized Compound compounds COVID-19 docking drug eight Election exhibited experiment in silico inhibit SARS-CoV-2 inhibitor Ligand M pro main protease MD simulations MM-PBSA molecular molecular docking molecular fingerprints multi natural PDB performed profiles protease SARS-CoV-2 main protease similarity step Streptovaricin structural similarity targeting Toxicity was done was performed [DOI] 10.3390/ijms23136912 PMC 바로가기 [Article Type] Article
Senna makki and other active phytochemicals: Myths and realities behind covid19 therapeutic interventionsSenna makki 및 기타 활성 파이토케미컬: covid19 치료 개입 뒤에 숨겨진 신화와 현실Article Published on 2022-06-142022-09-11 Journal: PLoS ONE [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro AKT1 Analysis assist beta-sitosterol binding binding affinities binding affinity binding free energy chemical structures circulating common drug Compound computational analysis death DPP4 drugs Efficacy exhibited followed by functional group hand Helicase hesperetin hydrophobic Infection inhibitor instability Intervention MD simulation MD simulations media molecular myth Nsp12 nsp13 pandemic pharmacokinetic pharmacological profile PTGS1 RdRP reported SARS-CoV-2 SARS-CoV-2 protein Secondary Metabolite secondary metabolites sennoside Sennosides Spike protein Structure target target proteins tested the spike protein therapeutic intervention TNF Treatment vizimpro [DOI] 10.1371/journal.pone.0268454 PMC 바로가기 [Article Type] Article
Interference of Chaga mushroom terpenoids with the attachment of SARS-CoV-2; in silico perspectiveSARS-CoV-2의 부착으로 차가버섯 테르페노이드의 간섭; 실리코 관점에서Article Published on 2022-06-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 변종, 신약개발, [키워드] 501.V2 affinities approach binding affinities binding affinity binding energy can be used cancer cell Cancer cells Chaga terpenoids compounds COVID-19 domain drug finding Glucose GRP78 host cell host cell receptor HSPA5 in silico in vivo in-silico inhibitor interfere Interference investigator MM-GBSA molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations NAMD pandemic peptide performed Perspective Protein receptor receptors Recognition reported Result SARS-CoV-2 SARS-CoV-2 receptor targeting terpenoid tested the binding affinity the SARS-CoV-2 therapeutic variants variants of SARS-CoV-2 was tested [DOI] 10.1016/j.compbiomed.2022.105478 PMC 바로가기 [Article Type] Article
In silico mutational analysis of ACE2 to check the susceptibility of lung cancer patients towards COVID-19코로나19에 대한 폐암 환자의 감수성을 확인하기 위한 ACE2의 in silico 돌연변이 분석Article Published on 2022-05-122022-09-11 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 변종, 치료법, [키워드] ACE2 affected Analysis being binding affinities binding affinity cancer patient cause of death COVID-19 COVID-19 infection death Frequency Health less lung cancer lung cancer patient molecular mutant outcome pandemic Patient patients SARS-COV-2 infection selected Spike protein susceptibility the binding affinity viral spike protein virus worsened [DOI] 10.1038/s41598-022-11805-5 PMC 바로가기 [Article Type] Article
Fast and Effective Prediction of the Absolute Binding Free Energies of Covalent Inhibitors of SARS-CoV-2 Main Protease and 20S ProteasomeSARS-CoV-2 주요 프로테아제 및 20S 프로테아좀의 공유 억제제의 절대 결합 자유 에너지의 빠르고 효과적인 예측Article Published on 2022-05-042022-09-11 Journal: Journal of the American Chemical Society [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] accelerated activities Amino acid applicability approach binding affinities binding affinity binding free energy cause computational method covalent bond COVID-19 COVID-19 pandemic Degradation drug Effect effective electrophilic energetics energy enzyme evaluate exploration Free globe inhibitor inhibitors inhibitors of SARS-CoV-2 interactions M pro modulation powerful tool prediction protease proteasome Protein protocol public health emergency reaction reservation robust SARS-CoV-2 shown significantly target Therapeutic strategies variant warhead water [DOI] 10.1021/jacs.2c00853 PMC 바로가기 [Article Type] Article
Elucidating Design Principles for Engineering Cell-Derived Vesicles to Inhibit SARS-CoV-2 InfectionSARS-CoV-2 감염을 억제하기 위해 세포 유래 소포를 엔지니어링하기 위한 설계 원리 설명Article Published on 2022-05-012022-09-11 Journal: Small (Weinheim an der Bergstrasse, Germany) [Category] COVID19(2023년), MERS, SARS, 변종, 진단, 치료제, [키워드] ACE2 acute respiratory syndrome acute respiratory syndrome coronavirus addition administration antiviral efficacy binding affinities clinic coronavirus decoy decoys develop drug resistance Engineering evade Extracellular Extracellular vesicles feature foundation Health inhibit inhibitor inhibitors knowledge mAb mAbs monoclonal antibody nanovesicles. neutralization overcome Particle pathogen Pathogens principle provide Quantitative Recombinant protein repeated respiratory SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 virions sera several variant several variants severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 sustained Therapeutics therapy Toxicity Vesicle vesicles Viral viral infections virions [DOI] 10.1002/smll.202200125 PMC 바로가기 [Article Type] Article
Interaction Analysis of the Spike Protein of Delta and Omicron Variants of SARS-CoV-2 with hACE2 and Eight Monoclonal Antibodies Using the Fragment Molecular Orbital Method단편 분자 궤도 방법을 사용한 hACE2 및 8개의 단일클론 항체와 SARS-CoV-2의 델타 및 오미크론 변이체의 스파이크 단백질 상호작용 분석Article Published on 2022-04-112022-09-11 Journal: Journal of Chemical Information and Modeling [Category] COVID19(2023년), MERS, SARS, 변종, 진단, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Analysis angiotensin binding binding affinities binding affinity changed changes in coronavirus crystal structure Delta eight enzyme fragment hACE2 human Angiotensin-converting enzyme Human angiotensin-converting enzyme 2 Interaction molecular monoclonal antibodies monoclonal antibody mutated Mutation omicron Omicron variant performed predict predicted Protein Quantum mechanics required residue respiratory SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 variants severe acute respiratory syndrome Coronavirus Spike protein statistical analysis the binding affinity the Spike the spike protein variant variant of SARS-CoV-2 Viral viral surface [DOI] 10.1021/acs.jcim.2c00100 PMC 바로가기 [Article Type] Article
Methyl β-D-galactopyranoside esters as potential inhibitors for SARS-CoV-2 protease enzyme: synthesis, antimicrobial, PASS, molecular docking, molecular dynamics simulations and quantum computationsSARS-CoV-2 프로테아제 효소에 대한 잠재적 억제제로서의 메틸 β-D-갈락토피라노사이드 에스테르: 합성, 항균, PASS, 분자 도킹, 분자 역학 시뮬레이션 및 양자 계산Article Published on 2022-04-012022-09-11 Journal: Glycoconjugate journal [Category] Coronavirus, COVID19(2023년), SARS, 치료제, [키워드] activate active site activities aliphatic antimicrobial aromatic ASN142 AutoDock AutoDock vina Bacillus subtilis Bacteria binding affinities binding modes can be used chemical structures Combination Compound computation Concentration Cys145 demonstrated Density functional theory determine distribution docking drug-likeness drugs Efficacy electrostatic enthalpy Escherichia coli evaluated FIVE free energy fungal pathogens fungi Gly143 group His41 hydrogen Hydrogen bond in silico in vitro inhibitor inhibitory concentration Interaction kinetic MBC metabolism Methyl β-D-galactopyranoside MGP molecular molecular docking molecular dynamics Molecular dynamics simulation Pass Pathogens performed pharmacokinetic physicochemical protease residues SAR SARS-CoV-2 main protease SARS-CoV-2 protease SARS-CoV-2 protease. selected statistical analysis Strains Structure structure activity relationship sugar synthesis the binding affinity the SARS-CoV-2 theory THR26 Toxicity treated variety [DOI] 10.1007/s10719-021-10039-3 PMC 바로가기 [Article Type] Article
Computational identification of host genomic biomarkers highlighting their functions, pathways and regulators that influence SARS-CoV-2 infections and drug repurposingSARS-COV-2 감염 및 약물 용도에 영향을 미치는 기능, 경로 및 조절제를 강조하는 숙주 게놈 바이오 마커의 계산 식별Article Published on 2022-03-112022-08-31 Journal: Scientific Reports [Category] MERS, SARS, 바이오마커, 변종, 신약개발, 치료제, [키워드] 3CL Analysis analyzed binding affinities Biomarker candidate drugs Computational biology and bioinformatics control sample COVID-19 CXCL2 daclatasvir DEGs differentially expressed gene docking drug Drug discovery drug target drugs Economy effective enrichment analysis FDA approved Drugs function functional functions genomic GUCY1A2 highlighting Host hub-genes identify IGF2 independent indicate infections Interaction investigated IRF7 Ivermectin KEGG pathway KLF6 life miRNA miRNAs molecular docking analysis NEDD9 network analysis PAG1 pandemic pathway Pathways performed PPI Protein Protein–protein interaction Proteins Radotinib Rapamycin receptor receptor protein receptor proteins receptors reduced RNA sequence SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 infections Seven signaling pathway signaling pathways significantly SNRPD2 stability Stat1 Systems biology tacrolimus the SARS-CoV-2 Thiostrepton TLR2 transcriptomics Treatment USP53 vaccination variants of SARS-CoV-2 ZFP36 [DOI] 10.1038/s41598-022-08073-8 PMC 바로가기 [Article Type] Article