Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approachArticle Published on 2022-12-012022-11-15 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro antagonist Antiviral antiviral intervention approach AutoDock binding affinities binding affinity candidate Compound compounds COVID-19 COVID-19 therapeutics Cys145 deviation docking Drug discovery drug-likeness Efficacy evaluated GLN189 Glu166 immunostimulatory inhibit interaction site MD simulation molecular molecular docking Molecular docking and dynamics simulation over Phlorotannin polyphenol Probing RdRP reported SARS-CoV-2 SARS-CoV-2 replication selected target protein target proteins targets therapeutic Thr190 were assessed [DOI] 10.1007/s11030-022-10383-y PMC 바로가기
Crystallographic study, biological assessment and POM/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activityResearch article Published on 2022-11-012022-10-05 Journal: Journal of Molecular Structure [Category] 치료제, [키워드] acting activities addition Antimicrobial/Antioxidant bioactivity antioxidant Antiviral approach Bioavailability bioinformatics Compound compounds Delta derivative docking result docking study enzyme evaluated exhibited Free radicals identification Identification of the pharmacophore sites in vitro in-silico information Interaction microorganisms mutants NMR omicron Osiris pathogenic microorganism Petra Petra/Osiris/Molinspiration (POM) analyses pharmacophores PROTECT provided pyrazole Pyrazole Linked Sulfonamide Conjugates shown Structure synergistic target protein tested Toxicity X-ray diffraction [DOI] 10.1016/j.molstruc.2022.133605 [Article Type] Research article
DeepLPI: a novel deep learning-based model for protein-ligand interaction prediction for drug repurposingArticle Published on 2022-10-282022-11-16 Journal: Scientific Reports [Category] 신약개발, [키워드] applied approved drug baseline CNN computational method COVID-19 dataset Davis downloaded drug-target interaction drugs Features high accuracy Interaction memory molecular patients predict protein-ligand interaction Research sequence target protein target protein sequence vector [DOI] 10.1038/s41598-022-23014-1 PMC 바로가기
Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMOArticle Published on 2022-10-262022-11-15 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 치료제, [키워드] antiviral activity antiviral drugs atomic binding blind cascade cellular Clustering complex cytotoxicity docking evaluated exhibited flexible FMO inhibitor interact Interaction Ligand M pro mechanism molecular Pathways protease protein-ligand interactions provided residues SARS-CoV-2 SARS-CoV-2 main protease target protein the binding affinity the SARS-CoV-2 [DOI] 10.1038/s41598-022-22703-1 PMC 바로가기
A Rapid SARS-CoV-2 Nucleocapsid Protein Profiling Assay with High Sensitivity Comparable to Nucleic Acid DetectionArticle Published on 2022-10-252022-11-15 Journal: Analytical Chemistry [Category] COVID19(2023년), SARS, 치료기술, 치료제, [키워드] acid Antigen binding caused Concentration COVID-19 COVID-19 diagnosis detection DNA effective ELISA kits Epidemic Epidemics information limit of detection magnitude N protein nucleic acid nucleocapsid protein PCR Profiling Protein Rapid Region resulting Saliva SARS-CoV-2 sensitivity target protein The fluorescence intensity the N protein translation [DOI] 10.1021/acs.analchem.2c02670 PMC 바로가기
Electrochemical Aptasensing of SARS-CoV-2 Based on Triangular Prism DNA Nanostructures and Dumbbell Hybridization Chain ReactionArticle Published on 2022-10-252022-11-15 Journal: Analytical Chemistry [Category] COVID19(2023년), SARS, 치료기술, 치료제, [키워드] amplified chain clinical samples detect development DNA Dumbbell Efficiency hybridization Infection linear molecular nanostructure platform Prism provide reaction robust S1 protein SARS-CoV-2 sequence target protein the SARS-CoV-2 triangular utility [DOI] 10.1021/acs.analchem.2c03401 PMC 바로가기
A comprehensive update on CIDO: the community-based coronavirus infectious disease ontologyArticle Published on 2022-10-212022-11-16 Journal: Journal of Biomedical Semantics [Category] COVID19(2023년), SARS, 변종, 신약개발, [키워드] aligned Amino acid amino acid substitution Analysis applied basic Clinical data clinical trial coronavirus coronavirus disease COVID-19 COVID-19 pandemic Delta Diagnosis diagnostic disease domain drug Drug repurposing drug-target effective Epidemiology evaluated example Formal global public health heterogeneous Human Infectious disease initiated knowledge Metadata omicron ontologies Ontology outbreak phenotype PPI protein-protein interaction Safe SARS-CoV-2 SARS-CoV-2 protein Standardization Support supported target protein Treatment Vaccine variant variants variants of SARS-CoV-2 virus [DOI] 10.1186/s13326-022-00279-z PMC 바로가기
Derivation, Functionalization of (S)-Goniothalamin from Goniothalamus wightii and Their Derivative Targets SARS-CoV-2 MPro, SPro, and RdRp: A Pharmacological PerspectiveArticle Published on 2022-10-172022-11-15 Journal: Molecules [Category] COVID19(2023년), SARS, 치료제, [키워드] (S)-Goniothalamin Anti-viral anticancer antioxidant antiviral properties antiviral property approach characterization complex Compound coronavirus COVID-19 derivation derivative disease drug examined LC-MS molecular molecular dynamics MPro NMR pandemic performed phytochemical platform Pro RdRP required Research SARS-CoV-2 SARS-COV-2 infection Simulation study spike glycoprotein target target protein threat [DOI] 10.3390/molecules27206962 PMC 바로가기
The favorable impacts of silibinin polyphenols as adjunctive therapy in reducing the complications of COVID-19: A review of research evidence and underlying mechanismsReview article Published on 2022-10-012022-10-05 Journal: Biomedicine & pharmacotherapy = Biomédecine & phar [Category] COVID19(2023년), SARS, 바이오마커, 신약개발, 임상, 치료제, [키워드] ACE2angiotensin converting enzyme AMP-activated protein kinase AMPKAMP-activated protein kinase angiotensin converting enzyme antigen-presenting cells antioxidant APCantigen-presenting cells c‐Jun N‐terminal kinase clinical trial Complication coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19coronavirus disease 2019 database Direct Diseases distress Effect ERKextracellular signal-regulated kinase Evidence exhibited extracellular signal-regulated kinase Factor HBVHepatitis B virus HCVHepatitis C virus Hepatitis B virus hepatitis C virus HIVhuman immunodeficiency virus Human immunodeficiency virus IFNγinterferon γ ILInterleukin immune system Immune system dysfunction Impact indicate Inflammation Inflammatory response interferon γ interleukin involved JAKc‐Jun N‐terminal kinase Like MAPKmitogen-activated protein kinase mechanism MERS-CoVmiddle east respiratory syndrome coronavirus Middle East respiratory syndrome Coronavirus mitogen-activated protein kinase neutrophil-lymphocyte-ratio NF-κBnuclear factor kappa B nitric oxide NLRneutrophil-lymphocyte-ratio NONitric Oxide Nrf2nuclear factor erythroid 2–related factor 2 nuclear factor erythroid 2–related factor 2 nuclear factor kappa B oxidative stress pandemic pathogenesis of COVID-19 protease reactive oxygen species reducing Research ROSreactive oxygen species SARS-CoV 2severe acute respiratory syndrome coronavirus SARS-CoV-2 SARSSevere Acute Respiratory Syndrome Science searched Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus signal transducer and activation of transcription silibinin spike glycoprotein STATsignal transducer and activation of transcription T helper 1 target protein TGF-βtransforming growth factor beta Th1T helper 1 therapeutic benefits therapeutic effect therapy TLR-4toll like receptor 4 toll like receptor 4 transforming growth factor beta treating COVID-19 viral replication Web of Science WHOWorld Health Organization World Health Organization [DOI] 10.1016/j.biopha.2022.113593 [Article Type] Review article
Discovery of the Cryptic Sites of SARS-CoV-2 Papain-like Protease and Analysis of Its DruggabilityArticle Published on 2022-09-242022-11-15 Journal: International Journal of Molecular Sciences [Category] SARS, 치료기술, 치료제, [키워드] activated active sites binding pocket binding site caused changes in conformational change CoV COVID-19 COVID-19 pandemic cryptic pocket cysteine protease develop drug druggability drugs help induce inhibitor inhibitors MixMD New coronavirus outbreak pandemic Pathogenesis patients physicochemical property PLPro predict probe Probeview promote Protein Research residue Respiratory disease resulting SARS-CoV-2 SARS-CoV-2 PLpro Schrodinger Site solvent target protein TRAPP treat virus was used [DOI] 10.3390/ijms231911265 PMC 바로가기