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
Evaluating the performance of drug-repurposing technologiesReview article Published on 2022-01-012022-10-05 Journal: Drug discovery today [Category] 신약개발, [키워드] area under the curve Biomedical Informatics comparability comparison Computational drug repositioning Computational drug repurposing Consensus determine drug Drug discovery drug repositioning Drug repurposing Evaluating evaluation metrics lack limitations measure Normalized discounted cumulative gain novel opportunity Patient Performance evaluation Performance metrics platform robust understanding validation [DOI] 10.1016/j.drudis.2021.08.002 [Article Type] Review article
SANE: A sequence combined attentive network embedding model for COVID-19 drug repositioningResearch article Published on 2021-11-012022-10-05 Journal: Applied Soft Computing [Category] 신약개발, [키워드] Accuracy aggregation approval Attention AUC value cause computational method COVID-19 COVID-19 crisis dataset Depth-first-search drug drug repositioning Drug–virus interactions drugs Efficiency feature Features IMPROVE indicate information initial Network embedding Perspective predict Predictive provide public health reduce selected sequence similarity SMILES Spread Treatment virus [DOI] 10.1016/j.asoc.2021.107831 [Article Type] Research article
Exploring Drugs and Vaccines Associated with Altered Risks and Severity of COVID-19: A UK Biobank Cohort Study of All ATC Level-4 Drug Categories Reveals Repositioning OpportunitiesArticle Published on 2021-09-182022-10-28 Journal: Pharmaceutics [Category] COVID-19, [키워드] ACEi adopted Altered Analysis angiotensin receptor blocker angiotensin-converting enzyme inhibitor approach ARB association ATC Candidates category conducted confounders COVID-19 Diagnosis disease severity drug drug repositioning Effect Estrogens example Hormones individuals Influenza inhibitors Interaction investigated medications Mortality obese opportunity patients pneumococcal prospective cohort Protective protective effect repositioning required risk of infection severity subgroups therapy Thyroid UK biobank UKBB Vaccine Vaccines with COVID-19 [DOI] 10.3390/pharmaceutics13091514 PMC 바로가기 [Article Type] Article
Identifying FDA-approved drugs with multimodal properties against COVID-19 using a data-driven approach and a lung organoid model of SARS-CoV-2 entry데이터 기반 접근 방식과 SARS-CoV-2 진입의 폐 오르가노이드 모델을 사용하여 COVID-19에 대한 다중 모드 특성을 가진 FDA 승인 약물 식별Research Article Published on 2021-09-092022-09-10 Journal: Molecular Medicine [Category] SARS, 신약개발, 치료제, [키워드] analyses approach atorvastatin chemoinformatics Clinical studies clinical study combined treatment Compound Connectivity mapping correlated COVID-19 data-driven database docking drug drug repositioning Drug screening Drug testing Effect FDA-approved drug FDA-approved drugs identify identifying individual Infection inhibit less lung lung organoids molecular docking pandemic Pandemics predicted Prophylactic protease protective effect Protective effects reported Result RNA-dependent RNA polymerase Safe SARS-CoV-2 entry shown spread of COVID-19 statin supplementary material transcriptional change Transcriptional changes transcriptomic vaccine availability Viral viral entry with infection [DOI] 10.1186/s10020-021-00356-6 PMC 바로가기 [Article Type] Research Article
Computational repurposing of tamibarotene against triple mutant variant of SARS-CoV-2SARS-CoV-2의 삼중 돌연변이 변이체에 대한 타미바로텐의 전산 용도 변경Article Published on 2021-09-012022-09-11 Journal: Computers in biology and medicine [Category] SARS, 변종, 신약개발, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus-2 adaptive alteration Antiviral antiviral therapy Brazil Corona coronavirus disease Coronavirus-2 country COVID-19 Delta delta variant develop drug drug candidate drug repositioning Drug repurposing Drug-resistance effective followed by functional genomic global pandemic high mortality rate Host increase ineffectiveness inhibitor Ligand molecular molecular docking molecular dynamics mutant Mutation outbreak pathogenic Proteins reported Research resistance responsible Safe safety profile SARS-CoV-2 second wave Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus South Africa Spike protein structural proteins tamibarotene Tamibarotene. therapy variant of SARS-CoV-2 viral spike protein viral strain Virtual screening virulent was performed was selected [DOI] 10.1016/j.compbiomed.2021.104748 PMC 바로가기 [Article Type] Article
In silico drug repositioning against human NRP1 to block SARS-CoV-2 host entryArticle Published on 2021-08-302022-10-29 Journal: Turkish Journal of Biology [Category] COVID-19, [키워드] Amino acid Analysis analyzed approach approved approved drug binding bypasse C-terminal clinical trial complex complexes costly COVID-19 Critical docking drug Drug discovery drug repositioning drugs effective Eltrombopag FDA food Host identify information inhibit Interaction MD simulation molecular dynamics NRP1 pandemic Protein recent S protein SARS-CoV-2 screened selected sitagliptin Treatment Vaccine [DOI] 10.3906/biy-2012-52 PMC 바로가기 [Article Type] Article
Identification of known drugs as potential SARS-CoV-2 Mpro inhibitors using ligand- and structure-based virtual screening리간드 및 구조 기반 가상 스크리닝을 사용하여 잠재적인 SARS-CoV-2 Mpro 억제제로 알려진 약물 식별Article Published on 2021-08-012022-09-11 Journal: Future Medicinal Chemistry [Category] SARS, 신약개발, 치료제, [키워드] approved complexes COVID-19 COVID-19 treatment drug Drug discovery drug repositioning effective Effectiveness identification indication inhibitor Ligand ligand-based drug discovery main-protease (Mpro) material molecules MPro New coronavirus pandemic protease Result SARS-CoV-2 SARS-CoV-2 Mpro Seven structure-based drug discovery. tested Therapeutic treatment Treatment viral infection Virtual screening virus [DOI] 10.4155/fmc-2021-0025 PMC 바로가기 [Article Type] Article
In-silico screening for identification of potential inhibitors against SARS-CoV-2 transmembrane serine protease 2 (TMPRSS2)SARS-CoV-2 막횡단 세린 프로테아제 2(TMPRSS2)에 대한 잠재적 억제제 식별을 위한 인실리코 스크리닝Article Published on 2021-07-012022-09-11 Journal: European journal of pharmaceutical sciences : offi [Category] SARS, 신약개발, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 binding energy binding free energy bridge calculated calculation China complex Compound condition coronavirus COVID COVID-19 docking downloaded drug drug repositioning eight Emergency form free energy highest homology human cell hydrogen Hydrogen bond hydrophobic hydrophobic interactions infected patients inhibitor Interaction Mechanics Medicine Medicines MM/PBSA molecular docking Molecular mechanics pandemic performed Physicochemical properties Protein protein structure protein-ligand reducing Research residues respiratory infection responsible salt Salt Bridge SARS-CoV-2 SARS-CoV-2 virus screened Serine serine protease Spread stability the SARS-CoV-2 virus TMPRSS2 TMPRSS2 protein transmembrane region transmembrane serine protease transmembrane serine protease 2 Transmissibility viral entry Virtual screening virus were used Wuhan Zinc ZINC database [DOI] 10.1016/j.ejps.2021.105820 PMC 바로가기 [Article Type] Article
Virtual high throughput screening: Potential inhibitors for SARS-CoV-2 PL PRO and 3CL PRO proteases가상 고처리량 스크리닝: SARS-CoV-2 PL PRO 및 3CL PRO 프로테아제에 대한 잠재적 억제제Article Published on 2021-06-152022-09-11 Journal: European journal of pharmacology [Category] SARS, 신약개발, 치료제, [키워드] 3CL 3CL pro 3CL(pro) Abivertinib active site activity acute respiratory syndrome affected approved drug approved drugs bemcentinib binding free energy carried causative agent clinical trial Clofazimine Compound compounds COVID-19 COVID-19 infection dasabuvir database drug Drug administration drug repositioning duplication Ergotamine FDA FIVE food Food and Drug Administration free energy hydrogen Hydrogen bond hydrophobic hydrophobic interactions in silico Infection inhibit inhibitor inhibitors interactions life cycle MD simulation natural Novel coronavirus Pacritinib pandemic PL(pro) Potential product protease Proteases Protein PubChem database respiratory Salt Bridge SARS-CoV-2 selected severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus-2 Source Specy Spread stability these compounds treating COVID-19 Treatment Zinc ZINC database [DOI] 10.1016/j.ejphar.2021.174082 PMC 바로가기 [Article Type] Article