Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assayArticle Published on 2021-01-142022-10-04 Journal: Scientific Reports [Category] 신약개발, [키워드] antimalarial approach approved benefit binding efficiency co-crystallized complexes Compound Computational drug Drug discovery and development DrugBank Efficiency evaluated FDA GRIM High-throughput screening in vitro Interaction Ligand ligands matching MD simulation minimum molecular dynamics molecular interaction Plasmodium falciparum Potential proteome ranged retained screened selected similarity stability target threshold Virtual screening [DOI] 10.1038/s41598-020-80722-2 PMC 바로가기 [Article Type] Article
Targeting SARS-CoV-2 Main Protease: A Computational Drug Repurposing StudySARS-CoV-2 주요 프로테아제 표적화: 컴퓨터 약물 용도 변경 연구Article Published on 2021-01-012022-08-31 Journal: Archives of medical research [Category] SARS, 신약개발, 치료제, [키워드] 6LU7 acute respiratory syndrome acute respiratory syndrome coronavirus-2 approach approved approved drug aprepitant arbutin barnidipine clinically coronavirus disease COVID-19 Dexamethasone docked docking docking score docking scores docking tool drug Drug discovery Drug repurposing drug-target DrugBank drugs electrostatic interactions exploration Favipiravir FIVE hydrophilic hydrophobic in silico in viral inhibit Ligand limitation M pro M(pro) management molecular molecular dynamics molecular dynamics simulations molecular interaction novel Novel coronavirus novel coronavirus disease pandemic protease Protein Remdesivir Replication reported repurposing researcher respiratory SARS-CoV-2 Schrodinger Severe acute respiratory syndrome Standard Structure targeting targets terbutaline tipiracil Treatment US-FDA Vaccine development Viral viral replication Virtual screening [DOI] 10.1016/j.arcmed.2020.09.013 PMC 바로가기 [Article Type] Article
Conserved interactions required for inhibition of the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)중증 급성 호흡기 증후군 코로나바이러스 2(SARS-CoV-2)의 주요 프로테아제 억제에 필요한 보존된 상호작용Article Published on 2020-11-302022-08-31 Journal: Scientific Reports [Category] SARS, 신약개발, 치료제, [키워드] 3CLpro active site acute respiratory syndrome addition Analysis analyzed antiviral drugs antivirals approved drugs carried catalytic caused ChEMBL cleavage cleavage process Compound compounds Concentration conserved coronavirus COVID-19 pandemic crystal crystal structures docking drug design DrugBank facilitate FDA-approved drug filtered focus H-bond interaction in silico in vitro inhibitor inhibitory inhibitory compounds Interaction library MPro occur predicted protease Protease activity required residues SARS-CoV-1 SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 Mpro SARS-CoV-2 viral screened selected sequence Structure suggested tested the SARS-CoV-2 Viral Virology [DOI] 10.1038/s41598-020-77794-5 PMC 바로가기 [Article Type] Article
A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19Educational Published on 2020-11-252022-10-31 Journal: Journal of Cheminformatics [Category] COVID-19, [키워드] accelerate Analysis antiviral drug application application programming interface approach ChEMBL Chemical Computational drug COVID 19 COVID-19 data access data curation Data integration Data mining deficiency Developed disease Drug discovery Drug repurposing DrugBank GLUT-1 deficiency syndrome Guide-to-pharmacology in silico include increasingly information interface KNIME workflow Open targets platform PDB platform provide provided PubChem rare disease researcher resource SARS-CoV-2 Scientific community service Substructure search syndrome transporter Type UniProtKB [DOI] 10.1186/s13321-020-00474-z PMC 바로가기 [Article Type] Educational
Repurposing therapeutics for COVID-19: Rapid prediction of commercially available drugs through machine learning and dockingCOVID-19에 대한 용도 변경 치료제: 머신 러닝 및 도킹을 통해 상업적으로 이용 가능한 약물의 신속한 예측Research Article Published on 2020-11-122022-08-13 Journal: PLoS ONE [Category] Biochemistry, COVID-19, MERS, SARS, [키워드] accelerate Accuracy Amprenavir antiretroviral drug approach approved can be used caused clinical recovery clinical trial clinical trials Community coronavirus disease COVID-19 COVID-19 treatment criterion disease docking drug drug design Drug discovery DrugBank drugs effective Epidemic epidemic disease FDA futuristic smart drug designing strategy globe help improvement infected case machine learning market medication ML model mortality rate Naive Bayes algorithm new drug combination new virus Novel coronavirus novel coronavirus disease other disease other diseases outbreak predict protocol protocols Rapid reported repurposing required researcher SARS-CoV-2 SARS-CoV-2 virus selected selective Spread the disease the SARS-CoV-2 virus therapeutic agent therapeutic agents treat Treatment treatment of COVID-19 treatment regimen treatment regimens Vaccines virus [DOI] 10.1371/journal.pone.0241543 PMC 바로가기 [Article Type] Research Article
Supporting SARS-CoV-2 Papain-Like Protease Drug Discovery: In silico Methods and BenchmarkingChemistry Published on 2020-11-052022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] acute respiratory syndrome Analysis approach AutoDock Benchmarking binding site caused comparable coronavirus coronavirus disease COVID-19 database DEKOIS 2.0 docking docking tool drug DrugBank ENhance example flexible generate homology model introduced Ligand ligand-bound manuscript pandemic Papain-like protease peptide-like inhibitor performed PLPro provide reported residue SARS-CoV SARS-CoV-2 sequence identity small molecule submission Supporting Virtual screening virus replication VS X-ray [DOI] 10.3389/fchem.2020.592289 PMC 바로가기 [Article Type] Chemistry
Synthetic repurposing of drugs against hypertension: a datamining method based on association rules and a novel discrete algorithmMethodology Article Published on 2020-07-162022-10-27 Journal: BMC Bioinformatics [Category] Coronavirus, Fulltext, SARS, [키워드] Algorithm applied approaches association Combination computational method COVID-19 criteria Data mining datasets detect different disease dosages drug Drug repurposing DrugBank Efficacy help hypertension indicated introduced KEGG medication Optimization algorithm reduce reducing required researcher Result statistical synthetic Synthetic repurposing Therapeutic benefit Toxicity treat Treatment [DOI] 10.1186/s12859-020-03644-w PMC 바로가기 [Article Type] Methodology Article
Preliminary Virtual Screening Studies to Identify GRP78 Inhibitors Which May Interfere with SARS-CoV-2 InfectionCommunication Published on 2020-06-252022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] addition Anti-SARS-CoV-2 Activity Antiviral antiviral activity approved drug binding domain Blood carried clinically Compound COVID-19 drug DrugBank Evidence expression Gene Expression GRP78 host cell surface identify indicated inhibit inhibitors molecular molecular docking molecular target mRNA level nucleotide binding domain patients performed Pneumonia predicted Protein Repurposed drugs Result retrieved SARS-CoV-2 Screening small molecule spike suggested targets treat Virtual screening was increased was performed [DOI] 10.3390/ph13060132 PMC 바로가기 [Article Type] Communication
Host transcriptome-guided drug repurposing for COVID-19 treatment: a meta-analysis based approachBioinformatics Published on 2020-06-102022-10-28 Journal: PeerJ [Category] COVID-19, [키워드] acute respiratory syndrome adopted Analysis anti-viral activity approach approved caused cell type CFB connectivity coronavirus Coronavirus disease 2019 COVID-19 CXCL2 CXCL3 drug Drug repurposing DrugBank early infection effective Evidence expression expression profile Factor Factors Gene Expression gene product Host host transcriptome Ifi44 inhibitor Map Meta-analysis pandemic PTGS2 reported required respiratory infection viruses Result SARS-CoV-2 SARS-COV-2 infection subject therapeutic strategy Treatment TYMP upregulated World Health Organization XAF1 [DOI] 10.7717/peerj.9357 PMC 바로가기 [Article Type] Bioinformatics
Potential Drugs Targeting Early Innate Immune Evasion of SARS-Coronavirus 2 via 2’- O -Methylation of Viral RNAArticle Published on 2020-05-102022-10-28 Journal: Viruses [Category] COVID-19, MERS, SARS, [키워드] acute respiratory syndrome binding mode catalytic clinical feature complexes computational screening Coronavirus-2 COVID-19 de novo docking drug Drug repurposing DrugBank experimental drug food functional Innate innate immune intermolecular interaction lifecycle Methylation methyltransferases molecular molecular docking molecular dynamics overlapping pandemic pharmacological Potential predicted Repository Respiratory disease RNA SARS-CoV-2 SARS-CoV-2 RNA stability stimulatory subunit targeting unique Viral RNA Virtual screening [DOI] 10.3390/v12050525 PMC 바로가기 [Article Type] Article