Artificial intelligence in the prediction of protein–ligand interactions: recent advances and future directions단백질 - 리간드 상호 작용의 예측에서 인공 지능 : 최근 발전 및 미래 방향Review Published on 2022-01-272022-09-10 Journal: Briefings in Bioinformatics [Category] SARS, 치료제, [키워드] Algorithm approach approval artificial intelligence binding binding affinity binding pose binding site classical computational approach Computational approaches computational method conformation correlation COVID-19 pandemic database databases deep learning deep learning methods domain Drug discovery drugs exploration Interaction interactions Ligand ligands machine learning New predict Protein protein–ligand interaction targets unison [DOI] 10.1093/bib/bbab476 PMC 바로가기 [Article Type] Review
Computationally prioritized drugs inhibit SARS-CoV-2 infection and syncytia formation계산 우선 순위 화 약물은 SARS-COV-2 감염 및 Syncytia 형성을 억제합니다Case Study Published on 2022-01-272022-09-10 Journal: Briefings in Bioinformatics [Category] 변종, 신약개발, 치료제, [키워드] 7-hydroxystaurosporine anti-inflammatory strategy Antiviral effect bafetinib candidate candidate drug candidate drugs compounds computational approach computational method Computational methods COVID-19 COVID-19 pandemic data-driven de novo delta variant drug drug design drug repositioning drugs effective effective drugs help human cell human cells in vitro Infection information inhibit inhibit SARS-CoV-2 kinase inhibitors list pharmacological SARS-CoV-2 selected subset Syncytia syncytia formation synergistic Treatment treatment of COVID-19 vaccination viral-induced Virtual screening [DOI] 10.1093/bib/bbab507 PMC 바로가기 [Article Type] Case Study
Antiviral Effects of Artemisinin and Its Derivatives against SARS-CoV-2 Main Protease: Computational Evidences and Interactions with ACE2 Allelic VariantsArticle Published on 2022-01-222022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] ACE2 ACE2 allelic variants acute respiratory syndrome allelic variant allelic variants antiviral activity Artemisinin binding affinity binding interactions Bioavailability complex Compound computational approach coronavirus coronavirus disease COVID-19 Cys145 dependent on derivative drug-likeness Effect enzyme evaluate explain Fighting Frame Hydrogen bond in silico Infection inhibit Interaction investigated main protease (Mpro) manifested molecular molecular dynamics MPro outlined pharmacokinetic protease recent reported Research residue SARS-CoV-2 SARS-COV-2 infection selected Spike protein stability the SARS-CoV-2 trajectory was recorded [DOI] 10.3390/ph15020129 PMC 바로가기 [Article Type] Article
A survey on computational methods in discovering protein inhibitors of SARS-CoV-2SARS-CoV-2의 단백질 억제제 발굴을 위한 전산법 조사Review Published on 2022-01-172022-09-11 Journal: Briefings in Bioinformatics [Category] SARS, 치료제, [키워드] acute respiratory disease acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Algorithm Antiviral antiviral drugs computational approach Computational approaches computational method Computational methods computer-aid drug design coronavirus coronavirus disease coronavirus disease-2019 COVID-19 COVID-19 virus dataset drug effort healthcare inhibitor inhibitors inhibitors of SARS-CoV-2 involved knowledge mitigate outbreak pandemic predict Protein SARS-CoV-2 severe acute respiratory syndrome Coronavirus systematic review Therapeutics [DOI] 10.1093/bib/bbab416 PMC 바로가기 [Article Type] Review
Role of Probiotics in the Management of COVID-19: A Computational PerspectiveReview Published on 2022-01-102022-10-31 Journal: Nutrients [Category] COVID-19, [키워드] adaptive Administered adverse impact antiviral property approach approaches changed clinical trial computational approach computational method Coronavirus disease 2019 COVID-19 death docking Effect Efficacy Evidence Gut gut microbiota gut-lung axis highlight Immunity metabolite Microbiome molecular molecular docking molecular mechanism outbreak pandemic patients with SARS-CoV-2 Probiotics Research resource role SARS-CoV-2 significantly Treatment vaccine dose [DOI] 10.3390/nu14020274 PMC 바로가기 [Article Type] Review
Recapitulating Trafficking of Nucleosides Into the Active Site of Polymerases of RNA Viruses: The Challenge and the PrizeMedical Technology Published on 2021-12-142022-11-01 Journal: Frontiers in Medical Technology [Category] COVID-19, [키워드] antiviral agent approach approved cause cellular challenge classical Compound computational approach coronavirus COVID-19 pandemic curative treatment described docking early stage effective Flaviviridae HCV Hepatitis hepatitis C virus hepatitis C virus (HCV) human pathogen inhibitor metabolite molecular dynamics simulations NS5B Nsp12 NTP nucleoside nucleoside analog nucleoside analog drugs nucleotide polymerase Prize protocol RdRP RdRps RNA RNA virus RNA-dependent RNA polymerase SARS-CoV-2 Site sofosbuvir Still therapy viral infections viruses Zika [DOI] 10.3389/fmedt.2021.705875 PMC 바로가기 [Article Type] Medical Technology
Polyphenols as Potential Inhibitors of SARS-CoV-2 RNA Dependent RNA Polymerase (RdRp)Article Published on 2021-12-082022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] Antiviral applied binding affinities candidate competing Compound computational approach COVID-19 demonstrated Dependent develop DNA DNA polymerase Drug discovery examined FDA-approved drug HIV inhibit inhibitory MD simulation mechanism molecular docking natural product polyphenol Potential RdRP Remdesivir RNA RNA polymerase SARS-CoV SARS-CoV-2 SARS-CoV-2 RNA transcriptase treatments for COVID-19 Virtual screening [DOI] 10.3390/molecules26247438 PMC 바로가기 [Article Type] Article
Recent advances in drug repurposing using machine learningReview article Published on 2021-12-012022-10-05 Journal: Current Opinion in Chemical Biology [Category] 신약개발, [키워드] Alzheimer’s disease approved drugs Cancer computational approach COVID-19 Drug discovery Drug repurposing highlight kinase inhibitors machine learning recent [DOI] 10.1016/j.cbpa.2021.06.001 [Article Type] Review article
In depth analysis of Cyprus-specific mutations of SARS-CoV-2 strains using computational approaches계산 접근법을 사용하여 SARS-COV-2 균주의 키프로스-특이 적 돌연변이의 깊이 분석Research Published on 2021-11-132022-09-10 Journal: BMC Genomic Data [Category] MERS, SARS, 변종, [키워드] Alter Amino acid Analysis appear association can not changes in computational approach Computational approaches conformational change Course Cyprus-specific mutations death depth analysis Frequency generate genetic data GISAID indication information lead Linear regression Linear regression model linear regression models Mutation National nucleotide nucleotide position ORF1ab gene pandemic Prevalence prevalent Protein protein structure public health Regression model regression models Result SARS-CoV-2 SARS-CoV-2 mutation SARS-CoV-2 mutations SARS-CoV-2 strain SARS-CoV-2 strains selective sequence significantly single mutation specific mutations statistical analysis Structural prediction supplementary material the SARS-CoV-2 unique Viral viral pathogenicity Viral virulence [DOI] 10.1186/s12863-021-01007-9 PMC 바로가기 [Article Type] Research
β-Carboline alkaloids induce structural plasticity and inhibition of SARS-CoV-2 nsp3 macrodomain more potently than remdesivir metabolite GS-441524: computational approachArticle Published on 2021-08-302022-10-29 Journal: Turkish Journal of Biology [Category] COVID-19, [키워드] β-carboline ADP-ribose ADP-ribosylation analogue anti-SARS-CoV-2 approach binding affinity binding free energy bioinformatics candidate computational approach coronavirus creating database demonstrated docking docking score drug design Glide GS-441524 Host immune response implicated indicated induce Infection Ligand ligands low expression macrodomain macromolecule metabolite modulated Molecular dynamics simulation Nsp3 nsp3 macrodomain parameter Pathogenesis plasticity predicted receptor Remdesivir reported SARS-CoV-2 screened selected small molecule stability the SARS-CoV-2 Toxicity viral replication [DOI] 10.3906/biy-2106-64 PMC 바로가기 [Article Type] Article