Iterated Virtual Screening-Assisted Antiviral and Enzyme Inhibition Assays Reveal the Discovery of Novel Promising Anti-SARS-CoV-2 with Dual Activity반복된 가상 스크리닝 보조 항바이러스 및 효소 억제 분석은 이중 활성을 가진 새로운 유망한 Anti-SARS-CoV-2의 발견을 보여줍니다Article Published on 2021-08-222022-09-10 Journal: International Journal of Molecular Sciences [Category] MERS, SARS, 치료제, [키워드] activity Affect analogue Analysis anti-SARS-CoV-2 antiviral activity antivirals drug antivirals drugs association best binding binding affinity binding pocket biological activity calculated clinical trials Combination complex Compound compounds COVID-19 Designer docking dual enzyme Enzyme inhibition Enzymes FIVE furin Health in vitro in vitro antiviral activity indicated inhibition inhibition activity iterated virtual screening lead life M pro MPro Methylene Modification molecular docking molecular dynamics Molecular dynamics simulation novel oxadiazole parent replacing safety profile SARS-CoV-2 significantly Structure suggested therapeutic agent therapeutic agents therapy thermodynamic TMPRSS2 Virtual screening was used Zinc zinc oxide [DOI] 10.3390/ijms22169057 PMC 바로가기 [Article Type] Article
Molecular Dynamics Simulations Reveal the Interaction Fingerprint of Remdesivir Triphosphate Pivotal in Allosteric Regulation of SARS-CoV-2 RdRpMolecular Biosciences Published on 2021-08-202022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] active form allosteric inhibition Analysis Antiviral binding blocked catalytic site caused conserved contribute COVID-19 pandemic Critical derivative detrimental docking Dynamics Ebola effective facilitate FEL fingerprint Health highlighting inactive indicated information inhibit inhibitors initial interact Interaction mechanism modulate Molecular dynamics simulation monophosphate NTP NTP entrance site PCA performed RdRP RDV RDV triphosphate (RTP) Remdesivir reported residue RNA viruses RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 RdRp SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) significantly Simulation stability the SARS-CoV-2 thermodynamic triphosphate unmet need viral family [DOI] 10.3389/fmolb.2021.639614 PMC 바로가기 [Article Type] Molecular Biosciences
Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation도킹 및 분자 역학 시뮬레이션을 사용하여 COVID-19의 확산을 방지하기 위해 새로운 코로나 바이러스의 주요 프로테아제의 유망한 억제제Article Published on 2021-08-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 치료제, [키워드] 2019-nCoV Antiviral best binding energy caused change China complexes Compound compounds coronavirus coronavirus disease coronavirus disease-2019 COVID-19 determine docking Efficiency energy health emergency Human in silico Approach Infection Infectious disease inhibit inhibitor inhibitors lead matter MD simulations MM-GBSA molecular dynamics Molecular dynamics simulation molecular dynamics simulations novel corona virus Novel coronavirus pandemic parameter performed Prevent protease room temperature SARS-CoV-2 SARS-COV-2 infection screened Spread spread of COVID-19 temperature thermodynamic Till Viral viral replication virus was determined WHO Wuhan Zinc ZINC database [DOI] 10.1080/07391102.2020.1779131 PMC 바로가기 [Article Type] Article
Designing a multi-epitope vaccine candidate to combat MERS-CoV by employing an immunoinformatics approachArticle Published on 2021-07-292022-10-29 Journal: Scientific Reports [Category] COVID-19, [키워드] addition allergenic antigenic approach approaches approved binding affinities can be used cause computational analysis computational approach Computational biology and bioinformatics Drug discovery effective Epitopes evaluated examined immune immune response Immune simulation immunoinformatics Interaction interactions lymphocyte MERS-CoV Middle East molecular docking Multi-epitope vaccine pathogen performed physicochemical profile respiratory syndrome coronavirus severe respiratory disease spike glycoprotein stability suggested T-cell target the vaccine thermodynamic TLRs Toll-like receptor triggering Vaccine vaccine candidate vaccine candidates [DOI] 10.1038/s41598-021-92176-1 PMC 바로가기 [Article Type] Article
Catalytic Dyad Residues His41 and Cys145 Impact the Catalytic Activity and Overall Conformational Fold of the Main SARS-CoV-2 Protease 3-Chymotrypsin-Like ProteaseChemistry Published on 2021-06-242022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] 3-chymotrypsin-like protease 3CLpro activity Amino acid Antiviral catalytic catalytic activity catalytic dyad catalytic function catalytic rate caused changes in characterized cleavage Complete conformational coronavirus coronavirus disease Coronaviruses COVID-19 Cys145 death development dimeric dyad effective enzyme facilitated fold His41 Impact inactivation investigated mechanism observation Outbreaks pandemic Pandemics polyprotein polyproteins protease residue responsible SARS-CoV-2 SARS-CoV-2 protease secondary structure site-directed mutagenesis stability Substitution substitutions target tested thermodynamic thermodynamic stability variant variants was reduced were used wild-type [DOI] 10.3389/fchem.2021.692168 PMC 바로가기 [Article Type] Chemistry
A public website for the automated assessment and validation of SARS-CoV-2 diagnostic PCR assaysSARS-CoV-2 진단 PCR 분석의 자동 평가 및 검증을 위한 공개 웹사이트Article Published on 2021-05-172022-09-11 Journal: Bioinformatics [Category] SARS, 치료기술, [키워드] Algorithm assays automated bioinformatics BLAST Comparisons continuous monitoring database detect diagnosing diagnostic Genome gold gold standard heatmap Metrics PCR assay PCR-based assay PCR-based assays polymerase chain reaction recall SARS-CoV-2 SARS-CoV-2 genome SARS-CoV-2 genome sequence sequence Source thermodynamic threshold to define true-positive rate viral strains website [DOI] 10.1093/bioinformatics/btaa710 PMC 바로가기 [Article Type] Article
Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of ACEIs Against SARS-CoV-2 Targeting the h ACE2 ReceptorChemistry Published on 2021-05-042022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] ACE2 ACEi ACEIs activity Against Alacepril approach approved drugs assumed binding affinity binding free energy carried clinical trial complexes computational approach concerning coronavirus coronavirus 2 COVID-19 docking result docking study Drug discovery Dynamics effort example exhibiting experiment facilitate hACE2 Health highlight Host human Angiotensin-converting enzyme Hydrogen bond illness in-silico indications information inhibitor Interaction molecular molecular docking molecular dynamics Potential produced provided residues respiratory Revealed SARS-CoV-2 SARS-CoV-2 spike protein Simulation Spread target targeting therapeutic drug thermodynamic these compounds treat Treatment urgency [DOI] 10.3389/fchem.2021.661230 PMC 바로가기 [Article Type] Chemistry
Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubesResearch article Published on 2021-05-012022-10-05 Journal: Physica E: Low-dimensional Systems and Nanostructures [Category] 치료제, [키워드] Adsorption CNT COVID-19 COVID-19 illness effective functional Interaction quantum thermodynamic Treatment [DOI] 10.1016/j.physe.2021.114668 [Article Type] Research article
The dimer-monomer equilibrium of SARS-CoV-2 main protease is affected by small molecule inhibitorsSARS-CoV-2 주요 프로테아제의 이량체-단량체 평형은 소분자 억제제에 의해 영향을 받습니다Article Published on 2021-04-292022-09-10 Journal: Scientific Reports [Category] MERS, SARS, 유전자 메커니즘, 치료제, [키워드] Affect affected angle antiviral drug Biophysics cleave Computational biology and bioinformatics coronavirus coronavirus SARS-CoV-2 COVID-19 pandemic Dissociation constant Drug discovery enzymatic activity etiological agent feature functional homodimer information inhibitor knowledge leads M pro maturation Molecular biology molecular mechanism opposite polyproteins protease protein concentration residue SARS-CoV-2 SARS-CoV-2 main protease selected small molecule small molecule inhibitor Small molecules solution temperature therapeutic intervention thermodynamic Thermodynamics Virtual screening X-ray [DOI] 10.1038/s41598-021-88630-9 PMC 바로가기 [Article Type] Article
Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor DesignLetter Published on 2021-04-262022-10-31 Journal: The journal of physical chemistry letters [Category] COVID-19, MERS, SARS, [키워드] activated Activation approach catalysis catalytic complex covalent binding Cys145 desolvation ENhance enzyme feasibility His41 identify inhibitor inhibitors proton reduce reduction Region required SARS-CoV-2 SARS-CoV-2 main protease selective significantly thermodynamic Thermodynamics transfer tuning water molecules [DOI] 10.1021/acs.jpclett.1c00425 PMC 바로가기 [Article Type] Letter