A Transcription Regulatory Sequence in the 5′ Untranslated Region of SARS-CoV-2 Is Vital for Virus Replication with an Altered Evolutionary Pattern against Human Inhibitory MicroRNAsSARS-CoV-2의 5' 비번역 영역의 전사 조절 서열은 인간 억제 MicroRNA에 대한 변경된 진화 패턴을 가진 바이러스 복제에 중요합니다Article Published on 2021-02-042022-09-11 Journal: Cells [Category] MERS, 변종, 신약개발, [키워드] A549 A549 cells Altered binding binding energy Biomarker bronchial organoid bronchial organoids Calu-3 carried contribute coronavirus Coronaviruses COVID-19 Drug repurposing Evolution expression highlighting Human human cells Infection inhibitory knowledge leader sequence lung lung biopsy Meta-analysis microRNA microRNA vaccine MicroRNAs nanoparticle vaccine pathogenic pathogenicity pattern Profiling Region Replication SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 replication sequence stability thermodynamic Trachea transcripts untranslated region UTR variant discovery Vital [DOI] 10.3390/cells10020319 PMC 바로가기 [Article Type] Article
Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation분자 도킹, 분자 역학 시뮬레이션 및 결합 자유 에너지 계산을 사용한 코로나바이러스 혈구응집소-에스테라제의 잠재적 억제제 식별Article Published on 2021-02-012022-09-11 Journal: Molecular diversity [Category] SARS, 치료제, [키워드] Analysis angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 Angiotensin-converting enzyme 2 (ACE2) approach binding affinity binding energy binding free energy Combination Compound compounds computational approach Contact Corona coronavirus COVID-19 COVID-19 virus Critical effective enzyme free energy Free energy calculation Free energy calculations glycoprotein Health Hemagglutinin-acetylesterase (HE) glycoprotein Hemagglutinin-esterase Host identification identify inhibitor inhibitors MM/PBSA molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations NPACT compounds. oridonin outbreak pandemic receptor retained selected silymarin Spike protein structural evidence target Trajectories Viral viral infection Virtual screening withanolide [DOI] 10.1007/s11030-020-10135-w PMC 바로가기 [Article Type] Article
A novel screening strategy of anti-SARS-CoV-2 drugs via blocking interaction between Spike RBD and ACE2Spike RBD와 ACE2 간의 상호 작용 차단을 통한 항 SARS-CoV-2 약물의 새로운 스크리닝 전략Article Published on 2021-02-012022-08-31 Journal: Environment international [Category] MERS, SARS, 치료제, [키워드] ACE2 activity angiotensin angiotensin converting enzyme anti-SARS-CoV-2 Anti-SARS-CoV-2 drugs screening strategy binding binding energy blockade Blockade mechanism Compound compounds Corona drug drug design Drug screening druggability eight enzyme exhibited hACE2 hesperidin highest human angiotensin converting enzyme 2 information Interaction investigated mechanism overcome pandemic RBD Receptor binding domain required S RBD SARS-CoV-2 SARS-CoV-2 spike SARS-CoV-2 Spike RBD screening strategy spike Spread Structure Structure-activity relationship structures therapy Virus Disease [DOI] 10.1016/j.envint.2020.106361 PMC 바로가기 [Article Type] Article
Evolutionary and structural analysis elucidates mutations on SARS-CoV2 spike protein with altered human ACE2 binding affinity인간 ACE2 결합 친화도가 변경된 SARS-CoV2 스파이크 단백질의 돌연변이를 설명하는 진화적 및 구조적 분석Article Published on 2021-01-292022-09-11 Journal: Biochemical and Biophysical Research Communication [Category] 변종, [키워드] ACE2 ACE2 binding affinity Alter Analysis analyzed binding binding affinity binding energy binding free energy docking Efficacy ENhance evaluate facilitate FIVE free energy Free energy calculations G476S glycoprotein host cell human ACE2 hydrogen Hydrogen bond identify Mutation pandemic Population Population variants Positive selection Proteomic analysis RBD RBD variant RBD variants RBD-ACE2 Receptor-binding domain Recognition reduced residue reveal SARS-CoV2 SARS-CoV2 genome Selection Selection bias spike spike glycoprotein Spike protein spike variant Structural analysis the RBD the receptor-binding domain V367F V483A variant variations while Wuhan [DOI] 10.1016/j.bbrc.2021.01.035 PMC 바로가기 [Article Type] Article
Computational Determination of Potential Multiprotein Targeting Natural Compounds for Rational Drug Design Against SARS-COV-2Article Published on 2021-01-282022-10-30 Journal: Molecules [Category] COVID-19, [키워드] Against Analysis anti-SARS-CoV-2 binding binding energy binding free energy Candidates caused complex complexes Compound COVID-19 COVID-19 pandemic Critical database demonstrated Determination docking docking result drug effective enzyme Enzymes glycyrrhizin imperative inhibit investigated MD simulation mechanism Molecular dynamics simulation MPD3 MPro multiprotein inhibiting natural compounds natural natural antiviral PLPro Potential receptor receptors reported residue RMSD SARS-CoV-2 SARS-COV-2 infection selected stability targeting trajectory van der Waal Virtual screening virus [DOI] 10.3390/molecules26030674 PMC 바로가기 [Article Type] Article
Screening, simulation, and optimization design of small molecule inhibitors of the SARS-CoV-2 spike glycoproteinResearch Article Published on 2021-01-252022-10-28 Journal: PLoS ONE [Category] COVID-19, [키워드] acute respiratory syndrome Amino acid analyzed anti-SARS-CoV-2 antiviral drugs antiviral molecule binding binding ability binding energy binding site calculate causing conformational change connection coronavirus drug candidates targeting Focusing help host cells inhibiting inhibitor inhibitors Interaction interaction site International mechanism molecular molecular docking outbreak provide public health emergency S protein S1 and S2 SARS-CoV-2 Screening small molecule inhibitor spike glycoprotein Structure subunits the S protein the SARS-CoV-2 tizoxanide virus was performed was used [DOI] 10.1371/journal.pone.0245975 PMC 바로가기 [Article Type] Research Article
Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirusResearch Published on 2021-01-252022-10-30 Journal: Journal of Genetic Engineering & Biotechnology [Category] COVID-19, [키워드] 3D structure binding energy Cardiomyopathy Chloroquine clinical trial Compound COVID-19 COVID-19 infected patient crystal structure database derivative detrimental Dexamethasone disease docked drug Druglikeness drugs Favipiravir FIVE Gallic acid derivatives health emergency Hydroxychloroquine in silico in vitro study in vivo inhibitor Ivermectin liver lower binding energy molecular molecular docking Molecular docking study molecular interactions MPro New coronavirus non-structural protein non-structural proteins Novel coronavirus Nsp12 nsp13 nsp14 Nsp15 Nsp3 pandemic PDB phosphate Plasma Protein Binding Protein Proteins PubChem Remdesivir reported Result retrieved ribavirin SARS-CoV-2 selected Side effect small molecule small molecule inhibitor Support therapeutic compound Vaccine virus World Health Organization [DOI] 10.1186/s43141-021-00120-7 PMC 바로가기 [Article Type] Research
The complex structure of GRL0617 and SARS-CoV-2 PLpro reveals a hot spot for antiviral drug discoveryGRL0617과 SARS-CoV-2 PLpro의 복잡한 구조는 항바이러스 약물 발견을 위한 핫스팟을 보여줍니다Article Published on 2021-01-202022-09-10 Journal: Nature Communications [Category] 변종, 신약개발, 진단, 치료제, [키워드] Analysis Antiviral antiviral drug antiviral immune responses approved drug approved drugs assays binding binding energy binding pocket block C-terminus complex Compound contribute COVID-19 pandemic crystal structure cysteine cysteine protease domain dominant Drug discovery drug target dysregulation effective examined function Host hot spot identify immune responses implicated in vitro indicate Inflammation inhibit inhibitor inhibitors ISG15 library maturation mechanism mechanism of action mutants Nanocrystallography NMR Papain-like protease pathogen PLPro PPI Protein–protein interaction responsible reveal SARS-CoV-2 screened Structural analysis structural biology viral infection virus [DOI] 10.1038/s41467-020-20718-8 PMC 바로가기 [Article Type] Article
In silico exploration of novel protease inhibitors against coronavirus 2019 (COVID-19)Research article Published on 2021-01-142022-10-05 Journal: Informatics in Medicine Unlocked [Category] 치료제, [키워드] accelerate ADME ADME studies affected analyzed antiviral properties Antiviral treatment applied approaches binding energy binding free energy can be used complex Compound compounds Coronavirus 2019 COVID-19 Critical docked drug Drug discovery fluctuation Health in-silico indicate Infection inhibitor inhibitors Interaction main protease MD simulation medium MM/PBSA molecular docking Molecular dynamics simulation MPro much higher performed probe protease Protease inhibitor Protein residue retrieved Ritonavir SARS-CoV-2 SARS-CoV-2 main protease Spread target trajectory treat Virtual screening virus with COVID-19 [DOI] 10.1016/j.imu.2021.100516 [Article Type] Research article
Cheminformatics-Based Identification of Potential Novel Anti-SARS-CoV-2 Natural Compounds of African OriginArticle Published on 2021-01-142022-10-30 Journal: Molecules [Category] COVID-19, [키워드] acute respiratory syndrome African African natural products antiviral drug approach approved AutoDock binding energy binding mechanism biological activity caused Cell characterized complexes Compound computation coronavirus coronavirus disease COVID-19 Critical de novo drug identification impacted in vitro inhibit inhibitor inhibitors membrane integrity membrane permeability MM/PBSA molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations natural novel origin outcome pandemic pharmacological Potential predicted profile protease Protein protein-ligand public health receptor receptors Replication residue RNA-directed RNA polymerase SARS-CoV-2 SARS-CoV-2 inhibitors screened target the receptor-binding domain the SARS-CoV-2 the spike protein therapeutic molecules Toxicity viral entry Virtual screening virus [DOI] 10.3390/molecules26020406 PMC 바로가기 [Article Type] Article