In silico evaluation of COVID-19 main protease interactions with honeybee natural products for discovery of high potential antiviral compoundsArticle Published on 2022-02-012022-10-05 Journal: Natural Product Research [Category] SARS, 신약개발, 치료제, [키워드] Antiviral Antiviral compound antiviral property binding energy carried clinical trial components Computational methods control sample COVID-19 drug Drug discovery Effect Effectiveness evaluate Features in vitro in vivo inhibitor Interaction ligands lowest molecular docking molecular dynamic simulations Molecular dynamics simulation MPro natural products pharmacokinetic protease Protein Research was obtained were used [DOI] 10.1080/14786419.2021.1974435 [Article Type] Article
Exploring Toxins for Hunting SARS-CoV-2 Main Protease Inhibitors: Molecular Docking, Molecular Dynamics, Pharmacokinetic Properties, and Reactome StudyArticle Published on 2022-01-272022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] Analysis binding affinity binding energy biochemical characterized Combination conducted COVID-19 patient CTSB CTSK CTSL database Dynamics enzyme hunting IL-13 IL-4 in silico in silico screening include inhibitor Ligand M pro matrix metalloproteinase MD simulations molecular molecular docking molecular docking calculations molecular dynamics (MD) simulations Pathway enrichment analysis Prevent protease provide Reactome SARS-CoV-2 SARS-CoV-2 Mpro SARS-CoV-2 replication screened severe lung injury Signaling toxin toxins [DOI] 10.3390/ph15020153 PMC 바로가기 [Article Type] Article
Molecular Docking and Dynamics Studies to Explore Effective Inhibitory Peptides Against the Spike Receptor Binding Domain of SARS-CoV-2Molecular Biosciences Published on 2022-01-272022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] acute respiratory syndrome addition affected Against allergenicity antimicrobial peptide binding binding energy binding free energy calculate complexes coronavirus deviation docked docking docking result docking scores domain drug candidate Dynamics effective exacerbated fluctuation Future Health host cell HPEPDOCK Hydrogen bond in vitro in vivo inhibit lack molecular molecular dynamics mortality rate non-allergenic non-toxic pandemic peptide peptide-protein docking peptides predicted radius of gyration RBD RMSD RMSF SARS-CoV-2 selected Spike protein Spread suggested the RBD the SARS-CoV-2 the Spike Toxicity Transmission Vaccines virus [DOI] 10.3389/fmolb.2021.791642 PMC 바로가기 [Article Type] Molecular Biosciences
Chaetomugilins and Chaetoviridins—Promising Natural Metabolites: Structures, Separation, Characterization, Biosynthesis, Bioactivities, Molecular Docking, and Molecular DynamicsReview Published on 2022-01-272022-10-30 Journal: Journal of Fungi [Category] COVID-19, [키워드] analyzed Antiviral binding energy bioactivities Biosynthesis Chaetomaceae chaetomugilins chaetoviridins characterization complexes Course COVID-19 crystal structure docking docking score docking study Dynamics evaluated exhibited feature fungal fungi generate inhibitor investigated metabolite metabolites molecular molecular docking natural oxygenated PDB Predictive produced protease reported Research separation stability structures the SARS-CoV-2 therapeutic agents unique [DOI] 10.3390/jof8020127 PMC 바로가기 [Article Type] Review
Omicron: A Heavily Mutated SARS-CoV-2 Variant Exhibits Stronger Binding to ACE2 and Potently Escapes Approved COVID-19 Therapeutic AntibodiesOmicron: 심하게 돌연변이된 SARS-CoV-2 변이체는 ACE2에 대한 더 강한 결합을 나타내며 승인된 COVID-19 치료 항체를 잠재적으로 탈출Immunology Published on 2022-01-242022-09-11 Journal: Frontiers in Immunology [Category] SARS, 변종, 진단, [키워드] ACE2 ACE2 binding antibodies antibody approved Beta bind binding binding energy clinical trials complex conserved contribute COVID-19 COVID-19 therapy E484K electrostatic epitope escape etesevimab facilitate FDA free energy Gamma Hong Kong Immune escape immune response Infection investigated mAb mAbs monoclonal antibodies monoclonal antibody Mutagenesis Mutation neutralization neutralize new SARS-CoV-2 omicron Phase III clinical trials potency Protein RBD Receptor binding Receptor-binding domain reported SARS-CoV-2 sera significantly Sotrovimab South Africa spike mutations Spike protein Spread Substitution substitutions T478K the RBD the receptor-binding domain the Spike therapeutic therapeutic antibodies therapy Transmissibility vaccinee vaccinees variant variants virus [DOI] 10.3389/fimmu.2021.830527 PMC 바로가기 [Article Type] Immunology
The impact of calcitriol and estradiol on the SARS-CoV-2 biological activity: a molecular modeling approachArticle Published on 2022-01-132022-10-29 Journal: Scientific Reports [Category] COVID-19, SARS, [키워드] ACE2 addition Affect Alter Angiotensin converting enzyme-2 approach binding binding energy clinical investigation Computational biophysics coronavirus coronavirus spike protein COVID-19 COVID-19 infected patient death Dexamethasone entry of SARS-CoV-2 facilitated Gender high risk host cell Hydrocortisone Interaction Invasion molecular Molecular modelling Mortality novel coronavirus disease Potential Prednisone progesterone protease protease active site recent reduce Replication replication of SARS-CoV-2 reported SARS-CoV-2 severity Spike protein spike trimer Structure the disease the SARS-CoV-2 the spike protein virus was increased [DOI] 10.1038/s41598-022-04778-y PMC 바로가기 [Article Type] Article
In Silico Analyses on the Comparative Potential of Therapeutic Human Monoclonal Antibodies Against Newly Emerged SARS-CoV-2 Variants Bearing Mutant Spike ProteinImmunology Published on 2022-01-102022-11-01 Journal: Frontiers in Immunology [Category] COVID-19, SARS, [키워드] addition Against antibodies antibody antiviral drug B.1.1.7 B.1.617.2 Bearing binding ability binding energy caused CDRH3 chimeric Comparative conformational flexibility Corticosteroids country COVID-19 COVID-19 patients Delta eight examined expected Fab FIVE form Human Immunotherapy in silico in silico Approach India investigated lineages mAb mAbs molecular docking monoclonal antibody monoclonal antibody (mAb) mutant Mutation neutralization neutralize pandemic Potential Protein question raised Remdesivir S protein SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 variants spike Spike protein stability stable complex strain the SARS-CoV-2 the spike protein These data treat variant variants variants of SARS-CoV-2 wild-type [DOI] 10.3389/fimmu.2021.782506 PMC 바로가기 [Article Type] Immunology
In Silico Evaluation of Binding of 2-Deoxy-D-Glucose with Mpro of nCoV to Combat COVID-19Article Published on 2022-01-062022-10-28 Journal: Pharmaceutics [Category] COVID-19, [키워드] 2-deoxy-D-glucose 2-deoxyglucose Analysis binding binding energy calculated cancer cell cell death cells combat Controller COVID-19 D-glucose Density functional theory calculations Deprivation drug effective Effectiveness electron density Emergency use fructose-6-phosphate Glucose-6-phosphate Hydrogen bond India Infection information inhibit inhibitor intervene investigated lack main protease of SARS-CoV-2 MD simulation metabolism molecular molecular docking molecular dynamics simulations MPro nCoV Novel coronavirus occur occurred parameter Patient phosphorylated protease reported resulting RMSD RMSF SARS-CoV-2 second wave shaking the binding affinity trajectory viral infection was performed Wuhan, China [DOI] 10.3390/pharmaceutics14010135 PMC 바로가기 [Article Type] Article
Molecular modelling studies unveil potential binding sites on human serum albumin for selected experimental and in silico COVID-19 drug candidate moleculesResearch article Published on 2022-01-012022-10-05 Journal: Saudi Journal of Biological Sciences [Category] 신약개발, 치료제, [키워드] analyzed approach Arbidol bind binding binding energy binding free energy binding site blood plasma calculated Carmofur complexes Compound compounds coronavirus disease COVID-19 daclatasvir demonstrated dihydroergotamine disulfiram drug drug candidate Effects evaluate geometric HAS Human Human serum albumin Hydrogen bond hydrophobic interactions identify in silico inhibitor interacting residue mechanism MM/PBSA moderate molecular molecular docking Molecular dynamics simulation molecular interaction Molecular mechanics P-glycoprotein P450 paritaprevir permeation Pharmacodynamics pharmacokinetic pharmacokinetics pharmacological prevalent Protein saquinavir selected serum albumin Serum protein stability therapeutic therapeutic molecules were used [DOI] 10.1016/j.sjbs.2021.09.042 [Article Type] Research article
Fruit Bromelain-Derived Peptide Potentially Restrains the Attachment of SARS-CoV-2 Variants to hACE2: A Pharmacoinformatics ApproachArticle Published on 2022-01-012022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] Analysis Antiviral agents attachment bind binding energy binding site Bromelain Cell COVID-19 Critical determine deviation docking domain fluctuation fruit hACE2 human Angiotensin-converting enzyme human cell in silico inhibit interact Interaction MD simulation Molecular dynamics simulation Mutation peptide peptide-protein interaction radius of gyration RBD RBD binding RBD mutation RBD variant recent receptor Receptor-binding domain residue responsible RMSD RMSF SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 variants spike glycoprotein Spread the RBD the SARS-CoV-2 trajectory [DOI] 10.3390/molecules27010260 PMC 바로가기 [Article Type] Article