RCSB Protein Data Bank: powerful new tools for exploring 3D structures of biological macromolecules for basic and applied research and education in fundamental biology, biomedicine, biotechnology, bioengineering and energy sciencesAcademicSubjects/SCI00010 Published on 2021-01-082022-10-31 Journal: Nucleic Acids Research [Category] COVID-19, MERS, [키워드] 3D structure America applied Complete COVID-19 described example feature global pandemic host cell include macromolecular macromolecule Magnetic resonance spectroscopy Microscopy New nuclear Oceania operator PDB Protein Protein Data Bank released Research researchers resource resources SARS-CoV-2 protein Structure [DOI] 10.1093/nar/gkaa1038 PMC 바로가기 [Article Type] AcademicSubjects/SCI00010
Repurposing Nimesulide, a Potent Inhibitor of the B0AT1 Subunit of the SARS-CoV-2 Receptor, as a Therapeutic Adjuvant of COVID-19Discussion Published on 2020-12-012022-10-05 Journal: SLAS discovery : advancing life sciences R & D [Category] SARS, 신약개발, [키워드] 3D structure ACE2 ACE2-B0AT1 addressed adjuvant Amino acid angiotensin-converting enzyme 2 bind caused cells Course COVID-19 COVID-19 disease docked drug Drug discovery effective global pandemic health emergency indications Infection Interaction International involved membrane protein nimesulide Occurrence physical plasma membrane potent receptor repurposing responsible SARS-CoV-2 SARS-CoV-2 biology Scientific community shown SLC6A19 Symptoms target cells tested the SARS-CoV-2 Transport treat Treatment Trial Vaccine viral entry Viral protein virus WHO World Health Organization [DOI] 10.1177/2472555220934421 [Article Type] Discussion
Raltegravir, Indinavir, Tipranavir, Dolutegravir, and Etravirine against main protease and RNA-dependent RNA polymerase of SARS-CoV-2: A molecular docking and drug repurposing approachSARS-CoV-2의 주요 프로테아제 및 RNA 의존성 RNA 중합효소에 대한 랄테그라비르, 인디나비르, 티프라나비르, 돌루테그라비르 및 에트라비린: 분자 도킹 및 약물 용도 변경 접근법Article Published on 2020-12-012022-09-11 Journal: Journal of infection and public health [Category] SARS, 신약개발, 치료제, [키워드] 3D structure 3D Structures antiviral drug antiviral drugs approach approved AutoDock binding energy Bioavailability cause COVID-19 COVID-19 treatment daclatasvir docked docking dolutegravir drug Drug repurposing drug-likeness Elbasvir Etravirine evaluated exhibited FDA glecaprevir Grazoprevir Health help highest Indinavir Interaction lead ledipasvir main protease molecular docking morbidity morbidity and mortality MPro pibrentasvir protease Protein target protein targets PubChem raltegravir RdRP retrieved RNA RNA-dependent RNA polymerase SARS-CoV-2 screened server small molecule target protein tipranavir Treatment treatment of COVID-19 velpatasvir Viral protein Viral proteins Virtual screening was performed [DOI] 10.1016/j.jiph.2020.10.015 PMC 바로가기 [Article Type] Article
Immunoinformatic design of a COVID-19 subunit vaccine using entire structural immunogenic epitopes of SARS-CoV-2Article Published on 2020-11-302022-10-29 Journal: Scientific Reports [Category] COVID-19, SARS, [키워드] 3D structure activating approach B-cell binding complex Computational models Coronavirus disease 2019 COVID-19 cytokine disease docking effective epitope Free energy calculation high affinity highest Human immune system immune response immunogenic immunoinformatics in vivo initial linkers Molecular dynamics simulation Molecular modelling Multi-epitope vaccine non-allergenic non-toxic peptide Potential Precaution Prophylactic Protein vaccines Safe SARS-CoV-2 Side effects Spread structural proteins subunit suggested T-cell the vaccine Toll-like receptor 3 Vaccine viral infection virus [DOI] 10.1038/s41598-020-77547-4 PMC 바로가기 [Article Type] Article
Novel Small-Molecule Scaffolds as Candidates against the SARS Coronavirus 2 Main Protease: A Fragment-Guided in Silico ApproachArticle Published on 2020-11-242022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] 3D structure acute respiratory syndrome analyses approach blind candidate catalytic caused Compound coronavirus COVID-19 deaths derivatives docking Drug discovery experimental validation fragment-guided Health in silico inhibitor Interaction M pro main protease molecular docking natural products novel Novel coronavirus pandemic pharmacophore protease SARS coronavirus 2 SARS-CoV-2 SARS-CoV-2 Mpro selected Seven Spanish flu the SARS-CoV-2 Vaccine were used ZINC database [DOI] 10.3390/molecules25235501 PMC 바로가기 [Article Type] Article
DPL: a comprehensive database on sequences, structures, sources and functions of peptide ligandsDatabase Tool Published on 2020-11-202022-11-01 Journal: Database: The Journal of Biological Databases and [Category] Coronavirus, SARS, [키워드] 3D structure anticancer Antiviral binding collected coronavirus COVID-2019 database Epidemic function I-TASSER include Ligand linear MOST PDB peptide peptides platform predicted protease inhibitors provide receptor Research resource SARS-CoV-2 sequence Structure structures targets unique [DOI] 10.1093/database/baaa089 PMC 바로가기 [Article Type] Database Tool
Molecular Insights into Human Transmembrane Protease Serine-2 (TMPS2) Inhibitors against SARS-CoV2: Homology Modelling, Molecular Dynamics, and Docking StudiesArticle Published on 2020-10-292022-10-30 Journal: Molecules [Category] COVID-19, MERS, SARS, [키워드] 3D structure ACE2 acute respiratory syndrome Amino acid binding affinity caused complexes coronavirus COVID-19 Dynamics Environment enzyme gabexate homology model host cell Human in silico inhibitors insight Ligand MD simulation molecular dynamics Molecular dynamics simulation novel corona virus pandemic performed predicted priming Protein protein-ligand required S protein SARS-CoV2 SARS-CoV2 infection sequence serine protease stability TMPRSS2 TMPRSS2 gene encode TMPS2 Treatment virus was performed [DOI] 10.3390/molecules25215007 PMC 바로가기 [Article Type] Article
Generation of Chicken IgY against SARS-COV-2 Spike Protein and Epitope MappingResearch Article Published on 2020-10-172022-10-29 Journal: Journal of Immunology Research [Category] COVID-19, MERS, SARS, [키워드] 3D structure acute respiratory syndrome administration antibody Antibody binding approved drugs caused chicken clinician coronavirus COVID-19 cross-reactive enzyme epitope epitope mapping Epitopes exhibited feasibility FIVE Generation global pandemic Health immune responses immunization Immunoglobulin immunoreactivity include intranasal linear epitope Local mapping neutralizing antibody overlap physically Protein proteolytic proteolytic cleavage raised repurposing respiratory infections risk S trimer S1/S2 S1/S2 cleavage S1/S2 cleavage site SARS-CoV S SARS-CoV-2 SARS-CoV-2 S scientist spike subsequent Therapeutic approach therapy treating SARS-CoV-2 infection Vaccine viral cell virus-cell membrane fusion [DOI] 10.1155/2020/9465398 PMC 바로가기 [Article Type] Research Article
Computer-aided drug design against spike glycoprotein of SARS-CoV-2 to aid COVID-19 treatmentResearch article Published on 2020-10-152022-10-05 Journal: Heliyon [Category] 신약개발, [키워드] 3D structure ACE2 aligned angiotensin Anti-viral drugs approach AutoDock bioinformatics Cambridge Cell cell entry Compound computational analysis computer-aided drug design conducted conserved COVID-19 COVID-19 infection criteria database docking drug Drug binding drug design drugs eight FIVE glycoprotein GRP78 host receptor immunology in silico in silico analysis Infectious disease interact interacting residue Interaction involved Lead compounds motif NCBI predicted Prevent RBD RBM RBM region receptor Receptor binding domain residue Result retrieved Safe SARS-CoV-2 screened sequence spike glycoprotein the Spike Toxicity Treatment viral entry Viral protein Virology Virtual screening viruses was performed was used [DOI] 10.1016/j.heliyon.2020.e05278 [Article Type] Research article
Design of novel multiepitope constructs-based peptide vaccine against the structural S, N and M proteins of human COVID-19 using immunoinformatics analysis면역정보학 분석을 이용한 인간 코로나19의 구조적 S, N, M 단백질에 대한 새로운 다중 에피토프 구조 기반 펩타이드 백신 설계Research Article Published on 2020-10-152022-08-13 Journal: PLoS ONE [Category] Biochemistry, COVID-19, MERS, [키워드] 3D structure acute respiratory syndrome adopted allergen Analysis analyzed approach B-cell B-cell epitope B-cell epitopes BepiPred Betacoronavirus binding calculated candidate Candidates causative agent cellular immune responses center China CDC Chinese clade cleavage contribute Control Coronaviridae Coverage COVID-19 CTL CTL epitope demonstrated develop disease control domain Efficiency elicit Ellipro epitope Epitopes GalexyPepDock highest HTL HTL epitopes humoral Hypothesis I-TASSER identify IEDB immune responses immunodominant immunoinformatics in silico in vivo Interaction linear MHC multiepitope vaccine N and M NCBI database NetCTL NetMHCpan novel Betacoronavirus peptide predicted proteasomal Protein RBD Receptor-binding domain regions reported respiratory S protein S, N and M proteins SARS-CoV-2 SARS-CoV-2 peptide vaccine SARS-CoV-2 susceptibility sequence Severe acute respiratory syndrome strong interactions Tap transport/proteasomal cleavage These data TLR TLRs TLRs 2, 3 and 4 Transport Vaccination strategies Vaccine virus was obtained [DOI] 10.1371/journal.pone.0240577 PMC 바로가기 [Article Type] Research Article