Molecular designing, crystal structure determination and in silico screening of copper(II) complexes bearing 8-hydroxyquinoline derivatives as anti-COVID-19항COVID-19로서 8-하이드록시퀴놀린 유도체를 함유하는 구리(II) 착물의 분자 설계, 결정 구조 결정 및 인실리코 스크리닝Article Published on 2021-05-012022-08-31 Journal: Bioorganic chemistry [Category] MERS, SARS, 신약개발, 치료제, [키워드] active site ADP-ribose-1 monophosphatase enzyme analogue binding characterized Chloroquine complexes copper Copper complex COVID-19 defined derivative drugs earth enzyme everything favor group hydrophobic Hydroxychloroquine in silico indicated life Ligand ligands market mechanism of action mental health moment pandemic physical physical and mental health polar ribose SARS-CoV-2 screened target protein tested Vaccine Viral virus X-ray diffraction [DOI] 10.1016/j.bioorg.2021.104772 PMC 바로가기 [Article Type] Article
Probing CAS database as prospective antiviral agents against SARS-CoV-2 main proteaseResearch article Published on 2021-05-012022-10-05 Journal: Journal of Molecular Structure [Category] 치료제, [키워드] Antiviral antiviral agent antiviral therapy approved binding mode binding pocket CAS CAS database Compound Consensus scoring contagious COVID-19 database demonstrated develop docking drug target effective etiological agent flexible Health health emergency help high risk human-to-human transmission in vitro in vivo insight MD simulation mitigate outbreak pandemic of COVID-19 performed Probing protease provide researcher residues SARS-CoV-2 SARS-CoV-2 main protease selected small molecule inhibitor stability target protein therapeutic Vaccine Virtual screening virus virus replication [DOI] 10.1016/j.molstruc.2021.129953 [Article Type] Research article
Proteomics and Machine Learning Approaches Reveal a Set of Prognostic Markers for COVID-19 Severity With Drug Repurposing PotentialPhysiology Published on 2021-04-272022-10-31 Journal: Frontiers in Physiology [Category] COVID-19, [키워드] Accuracy Activation Analysis approach assays biological processe Biomarker Blood coagulation Classifier Cohort complement COVID-19 COVID-19 negative COVID-19 patient COVID-19 plasma COVID-19 severity COVID-19 therapeutics differentially expressed drug drug-repurposing dysregulation Exocytosis FDA-approved drugs fibrinogen glucocorticoid groups healthcare Host host response identify immune response in silico Infection involved leukocyte activation linear machine learning management mass spectrometry molecular pathways pandemic of COVID-19 pathogen pathway Patient performed physiological response plasma Potential Potential biomarker Prognosis Prognostic biomarkers Prognostic marker progression Protein proteome proteomics provide Quantitative regulated repurposing reveal SARS-CoV-2 SARS-COV-2 infection selected SERPINA3 SERPING1 Severe case severe COVID-19 severity Support target target protein the disease the patient therapeutic therapeutic interventions [DOI] 10.3389/fphys.2021.652799 PMC 바로가기 [Article Type] Physiology
Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent Docking-Based Virtual Screening공유 도킹 기반 가상 스크리닝을 통한 SARS-CoV-2 주요 프로테아제 억제제의 선도적 발견Article Published on 2021-04-262022-09-11 Journal: Journal of Chemical Information and Modeling [Category] SARS, 치료제, [키워드] acting acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 approval candidate characterized chymotrypsin Clinical data coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 patients cure cysteine cysteine protease database docking drug Economy effective drug effective drugs effort EMA enzyme European Medicines Agency FDA food Health house identify in silico inhibitor Ligand M pro Michael pandemic peptide predict predictive power risk SARS-CoV-2 Screening severe acute respiratory syndrome Coronavirus target protein the SARS-CoV-2 treat Vaccine Virtual screening [DOI] 10.1021/acs.jcim.1c00184 PMC 바로가기 [Article Type] Article
Computational Simulations Identified Marine-Derived Natural Bioactive Compounds as Replication Inhibitors of SARS-CoV-2Microbiology Published on 2021-04-212022-10-31 Journal: Frontiers in Microbiology [Category] COVID-19, [키워드] 3CL pro 3CLcpsdummypro accelerate acute respiratory syndrome Analysis analyzed approach binding affinity binding free energy caused complexes Compound coronavirus COVID-19 database disease displaying docking docking score drug Drug discovery effective evaluated FIVE health emergency Identified in silico In vitro studies inhibitor interactions MM/PBSA binding free energy MNP molecular molecular docking Molecular dynamics simulation molecular dynamics simulations (MD) molecular interaction natural pharmacokinetic pharmacokinetic properties PLcpsdummypro product Protein Proteins RdRP Replication repurposing required Research residue SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 virus Simulation small molecule spread of COVID-19 stability target protein the SARS-CoV-2 virus [DOI] 10.3389/fmicb.2021.647295 PMC 바로가기 [Article Type] Microbiology
TMBIM6, a potential virus target protein identified by integrated multiomics data analysis in SARS-CoV-2-infected host cellsTMBIM6, SARS-CoV-2 감염 숙주 세포에서 통합 멀티오믹스 데이터 분석으로 식별된 잠재적 바이러스 표적 단백질Research Paper Published on 2021-04-152022-09-10 Journal: Aging (Albany NY) [Category] SARS, 유전자 메커니즘, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Analysis analyzed Apoptosis bioinformatics biological function Biological functions caused Cell coexpression network collected coronavirus coronavirus disease Coronavirus disease 2019 Course COVID-19 Data analysis differential expression Differential expression analysis Endoplasmic reticulum enrichment analysis expression function gene set enrichment analysis GSEA Host host cell host cells Inference interfere lipid metabolism mechanism metabolism multiomics data network Open Access Pathogenesis pathogenesis of SARS-CoV-2 pathway physiological respiratory SARS-CoV-2 SARS-COV-2 infection severe acute respiratory syndrome Coronavirus Stress target protein the cells Therapeutic approach TMBIM6 trees Viral Viral protein Viral proteins virus weighted gene coexpression network analysis WGCNA [DOI] 10.18632/aging.202718 PMC 바로가기 [Article Type] Research Paper
Identification of a novel inhibitor of SARS-CoV-2 3CL-PRO through virtual screening and molecular dynamics simulationComputational Biology Published on 2021-04-132022-10-28 Journal: PeerJ [Category] COVID-19, [키워드] 3CL-Pro adopted analyzed antiviral drug approach AutoDock binding caused chemotypes Compound compounds computation conformational coronavirus coronavirus diseases COVID-19 COVID-19 pandemic crystal structures crystallographic structure demonstrated develop deviation Diversity docking drug candidate effective FDA-approved drug fluctuation Frame global effort globe Gromacs High-resolution identification in silico indicated inhibitor insight interval library Ligand ligands main protease molecular docking Molecular dynamics simulation molecular target MPro oral bioavailability other molecules over parameters performed pharmacokinetic Physicochemical properties predicted profiles protease protein-ligand protein-ligand interaction protein-ligand interactions Result RMSD RMSF Safe SARS-CoV-2 selected small molecule target protein the SARS-CoV-2 the SARS-CoV-2 virus Toxicity trajectory treat Vina viral disease Virtual screening while X-ray crystallographic structure [DOI] 10.7717/peerj.11261 PMC 바로가기 [Article Type] Computational Biology
Silibinin as potential tool against SARS‐Cov ‐2: In silico spike receptor‐binding domain and main protease molecular docking analysis, and in vitro endothelial protective effectsShort Communication Published on 2021-04-062022-10-29 Journal: Phytotherapy research : PTR [Category] COVID-19, MERS, SARS, [키워드] Analysis Anticoagulant antiinflammatory binding affinity Coagulation Coagulopathy complex interaction COVID‐19 Critical Cytokine storm demonstrated docking domain drug dysfunction Effect endothelial Endothelial cell Endothelial dysfunction Endothelium form Gene Expression IL‐6 in silico in vitro Inflammation inhibiting interact involved lack lifecycle management molecular docking analysis MPro pathologic peptide Perspective proinflammatory gene protease protective effect rapid response reduced Replication Research residue SARS‐CoV‐2 SARS‐CoV‐2 infection SARS‐CoV‐2 silibinin Silybum Spike protein spike protein RBD Spread stable complex target protein target proteins thrombosis umbilical vasoconstriction viral entry [DOI] 10.1002/ptr.7107 PMC 바로가기 [Article Type] Short Communication
Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2SARS-CoV-2에서 주요 프로테아제의 잠재적 억제제를 식별하기 위한 식물 유래 화합물의 가상 스크리닝 및 분자 역학 시뮬레이션 연구Article Published on 2021-03-222022-09-12 Journal: Briefings in Bioinformatics [Category] SARS, 진단, [키워드] ADMET Analysis approach Asian binding binding energy binding pockets catalytic caused complex Compound Computational drug contribute COVID-19 Cys145 dataset docked drug effective fluctuations help His41 Hydrogen bond identify inhibitor Interaction Ligand literature review MM-GBSA molecular dynamics Molecular dynamics simulation MPro New coronavirus pandemic plant protease radius of gyration required rigidity SARS-CoV-2 screened solvent stability target protein Trajectories transmission rate Vaccine Virtual screening [DOI] 10.1093/bib/bbaa428 PMC 바로가기 [Article Type] Article
Ligand-based approach for predicting drug targets and for virtual screening against COVID-19약물 표적 예측 및 COVID-19에 대한 가상 스크리닝을 위한 리간드 기반 접근 방식Article Published on 2021-03-222022-09-11 Journal: Briefings in Bioinformatics [Category] SARS, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 adopted applied approach Betacoronavirus binding pocket caused charge complementary Compound compounds conformation coronavirus coronavirus disease Coronavirus disease 2019 Coronaviruses COVID-19 D3Similarity database deficiency demonstrated docking drug Drug discovery drug target Efficiency False negative false negative results Feline infectious peritonitis free of charge HCoV HCoV-229E HCoV-EMC human betacoronavirus human CoV human CoV 229E information inherent lack mechanism MERS Middle East Middle East respiratory syndrome Coronavirus molecular performed platform Protein protein structure Proteins reliability reported respiratory syndrome coronavirus SARS-CoV-2 severe acute respiratory syndrome Coronavirus similarity structures submitted target target prediction target protein target proteins two-dimensional Virtual screening virus [DOI] 10.1093/bib/bbaa422 PMC 바로가기 [Article Type] Article