Computational and In Vitro Experimental Investigations Reveal Anti-Viral Activity of Licorice and Glycyrrhizin against Severe Acute Respiratory Syndrome Coronavirus 2Article Published on 2021-11-242022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] activity Affect Analysis Anti-SARS-CoV-2 Activity antiviral activity antivirals AutoDock binding affinity binding energy clinical trial Compound compounds coronavirus 2 COVID-19 COVID-19 pandemic demonstrated docked docking scores effective glycyrrhiza glycyrrhizic acid glycyrrhizin half-maximal inhibitory concentration highlight IC50 in vivo inhibited investigation licorice Ligand M pro MD simulation multiple mechanism plant Post-infection protease public health Replication respiratory robust SARS-CoV-2 SARS-CoV-2 replication Saudi Arabia screened stability Support the SARS-CoV-2 therapeutic options Treatment Treatment protocol viral infection Viral protein yielding [DOI] 10.3390/ph14121216 PMC 바로가기 [Article Type] Article
Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro Study잠재적인 SARS-CoV-2 주요 프로테아제 억제제로 닐로티닙을 식별하기 위한 약물 용도 변경: 전산 및 시험관 연구에서 얻은 통찰력Article Published on 2021-11-222022-09-11 Journal: Journal of Chemical Information and Modeling [Category] SARS, 신약개발, 치료제, [키워드] 6LU7 active site Analysis antiviral activity antiviral therapeutics Bank bemcentinib binding affinity binding energy Cell culture computer-aided drug design COVID-19 database drug Drug Bank drug candidate drug design Drug repurposing drugs experiment Glu166 high accuracy His41 independent indication inhibitor insight Interaction M pro MD simulation MD simulations medication molecular molecular docking molecular dynamics Molecular dynamics simulation Nilotinib pandemic Partial Potential predicted repurposing researcher SARS-CoV-2 sequence significantly strength subset suggested the binding affinity the SARS-CoV-2 Viral pneumonia Virtual screening was performed were measured [DOI] 10.1021/acs.jcim.1c00524 PMC 바로가기 [Article Type] Article
SARS-CoV-2 Variants, RBD Mutations, Binding Affinity, and Antibody EscapeArticle Published on 2021-11-092022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, MERS, SARS, [키워드] ACE2 acute respiratory syndrome affinity amino-acid Analysis antibodies antibody binding binding affinity binding energy Breakthrough infection changes in complex complexes Contagion coronavirus coronavirus disease country COVID-19 delta variant detrimental docking driving ENhance enzyme escape geometric Gibbs free energy highest hydrophilic hydrophobic Immune profile L452R mechanism Missense mutation Mutation mutations notable pandemic physical prevalent preventive measures producing RBD receptor reduction residue responsible risk SARS-CoV-2 SARS-CoV-2 variant Structure the binding affinity the epidemic the RBD the receptor-binding domain the spike protein therapeutic Transmissibility understanding vaccination rates Vaccine-induced immunity Vaccines variant variants virus were used [DOI] 10.3390/ijms222212114 PMC 바로가기 [Article Type] Article
Development and Characterization of Magnetic SARS-CoV-2 Peptide-Imprinted PolymersArticle Published on 2021-11-062022-10-30 Journal: Nanomaterials [Category] COVID-19, [키워드] affecting approach binding affinity binding energy characterization complex condition development Dopamine Efficiency epitope imprinting evaluated fragment imprinting functional global pandemic Interaction key factor magnetic imprinted particles Molecularly imprinted polymers monomer peptide peptide imprinting Polymer problem SARS-CoV-2 selective sequence surrogate imprinting variable viral spike protein viral surface virion virus virus imprinting was selected Zika virus [DOI] 10.3390/nano11112985 PMC 바로가기 [Article Type] Article
Molecular strategies for antibody binding and escape of SARS-CoV-2 and its mutationsSARS-COV-2의 항체 결합 및 탈출을위한 분자 전략 및 그 돌연변이Article Published on 2021-11-052022-09-01 Journal: Scientific Reports [Category] MERS, SARS, 변종, 유전자 메커니즘, 진단, [키워드] ACE2 affecting antibodies antibody Antibody binding binding binding affinity binding energy binding mechanism caused class Combination Computational models COVID19 E484K effective Effectiveness Efficiency ENhance higher efficiency host cells Human investigated K417N L452R less molecular simulations Multiple multiple mutations Mutation N501Y N501Y mutation neutralizing antibody new strain pandemic produced raised S-protein SARS-CoV-2 sequence Strains T478K the binding affinity Treatment Vaccine variants Viral viral infection Viral proteins while wild type [DOI] 10.1038/s41598-021-01081-0 PMC 바로가기 [Article Type] Article
Binding of boswellic acids to functional proteins of the SARS-CoV-2 virus: Bioinformatic studiesSARS-CoV-2 바이러스의 기능성 단백질에 대한 보스웰산의 결합: 생물정보학 연구Article Published on 2021-11-012022-09-11 Journal: Archiv der Pharmazie [Category] SARS, 치료제, [키워드] acetyl active site adhesion Amino acid amino acids antiviral activity binding binding affinity binding energy Bioinformatic bioinformatics boswellic acids complex disease docked drug Effectiveness functional functional protein functional proteins impacted M pro market metabolite molecular docking negative and positive nucleoprotein occurred phosphate phosphorylated polyprotein positive Protein protein structure proteinase RdRP Replication responsible RGS-P3 RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 disease SARS-CoV-2 virus shown spike glycoprotein the SARS-CoV-2 the SARS-CoV-2 virus treat was tested [DOI] 10.1002/ardp.202100160 PMC 바로가기 [Article Type] Article
Bioinformatics analysis of the differences in the binding profile of the wild-type and mutants of the SARS-CoV-2 spike protein variants with the ACE2 receptorSARS-CoV-2 스파이크 단백질 변이체의 야생형 및 돌연변이체와 ACE2 수용체의 결합 프로파일 차이에 대한 생물정보학 분석Article Published on 2021-11-012022-09-11 Journal: Computers in biology and medicine [Category] SARS, 변종, 치료기술, [키워드] ACE2 ACE2 receptor acute respiratory syndrome acute respiratory syndrome coronavirus Alter Analysis analyzed angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 approach binding binding ability binding affinity binding energy causative agent Cluster complex complexes Contact coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 detect docking Efficacy electrostatic interaction electrostatic interactions enzyme feature Free free energy hydrogen hydrogen bonds interactions molecular Molecular mechanics mutant Mutation N439K non-bonded interaction other molecules protein complexes provide reduce report resulting salt bridges SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 variants severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 Simulation Spike protein stability surface area T478K the SARS-CoV-2 Vaccines variant variants Viral transmission virulence virus wild type wild-type yielding [DOI] 10.1016/j.compbiomed.2021.104936 PMC 바로가기 [Article Type] Article
Targeting SARS‐CoV‐2 with Chaga mushroom: An in silico study toward developing a natural antiviral compoundOriginal Research Published on 2021-10-202022-10-31 Journal: Food Science & Nutrition [Category] COVID-19, [키워드] Inonotus obliquus addition antiviral activity average Beta beta‐glucan betulinic acid binding binding affinity binding energy binding interaction booster caused component Compound docking docking analysis docking result domain drugs effective Efficacy exhibited furin cleavage site galactomannan host cell immune imperative in silico indicated Infection Interaction involved isolate Ligand MD simulation molecular docking natural antiviral Novel coronavirus outbreak PHE Phylogenetic analysis Protein RBD receptor receptor‐binding domain residue SARS‐CoV‐2 SARS‐CoV‐2 targeting the RBD Treatment virus [DOI] 10.1002/fsn3.2576 PMC 바로가기 [Article Type] Original Research
Computational prediction of the effect of amino acid changes on the binding affinity between SARS-CoV-2 spike RBD and human ACE2408 Published on 2021-10-192022-10-29 Journal: Proceedings of the National Academy of Sciences of [Category] COVID-19, SARS, [키워드] Accuracy ACE2 protein acute respiratory syndrome amino acid change association binding binding affinities binding affinity binding energy calculated can be used caused cellular entry change changes in circulating coronavirus correlation coefficient decrease energy term hACE2 help host adaptation hosts human ACE2 human Ace2 protein human Angiotensin-converting enzyme immune evasion implicated implication independent Infection Metrics MM-GBSA molecular Neural network offer predict predicted proceed public health RBD Receptor binding domain required SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 Spike RBD SARS-CoV-2 variant Significance Spike protein Spread the binding affinity the RBD the spike protein trajectory transmissible variant Van der Waals variant variants viral surface viral variant worsening [DOI] 10.1073/pnas.2106480118 PMC 바로가기 [Article Type] 408
Material Basis and Mechanism of Chansu Injection for COVID-19 Treatment Based on Network Pharmacology and Molecular Docking TechnologyResearch Article Published on 2021-10-112022-10-31 Journal: Evidence-based Complementary and Alternative Medicine : eCAM [Category] COVID-19, [키워드] 3CL ACE2 Analysis Basis binding energy Clinical efficacy component Compound COVID-19 database docked enrichment analysis Gene ontology GeneCard HPLC ingredient injection JAK-STAT signaling pathway KEGG KEGG pathway Kyoto material mechanism of action molecular docking network network pharmacology OMIM pathway enrichment Pathways Pharmacology PI3K potential mechanism PPI protease protein-protein interaction RdRP Research Result SEA Spike protein SwissTargetPrediction target targets technology the S protein therapeutic target Treatment was used were used [DOI] 10.1155/2021/7697785 PMC 바로가기 [Article Type] Research Article