Repurposing drugs for treatment of SARS-CoV-2 infection: computational design insights into mechanisms of actionSARS-COV-2 감염의 치료를위한 약물 용도 : 작용 메커니즘에 대한 전산 설계 통찰력Article Published on 2022-02-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), MERS, SARS, 신약개발, 치료법, 치료제, [키워드] accelerate binding site Broad Institute caused ChEMBL Compound Computational drug Coronavirus infection COVID-19 COVID-19 pandemic database deaths determine develop drug Drug development Drug repurposing feature Features health emergency help human population identify in vitro in vitro data in vivo inhibit inhibitors inhibitors of SARS-CoV-2 Interaction life Ligand mechanism molecules negatively affected non-structural proteins Novel coronavirus Novel coronavirus infection nucleocapsid nucleocapsid protein pharmacophore predicted progressed Protein Protein binding Protein target protein targets repurposing Research SARS-CoV-2 SARS-CoV-2 genome screened the SARS-CoV-2 genome therapeutic intervention therapeutic interventions Treatment Viral Viral protein Viral proteins Virtual screening virus Visualisation was used [DOI] 10.1080/07391102.2020.1825232 PMC 바로가기 [Article Type] Article
Virtual screening of approved clinic drugs with main protease (3CL pro) reveals potential inhibitory effects on SARS-CoV-2주요 프로테아제 (3CL PRO)가있는 승인 된 클리닉 약물의 가상 스크리닝Article Published on 2022-02-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), MERS, SARS, 치료제, [키워드] 3CL 3CL pro 3CLpro active sites approved approved drugs Capastat Carfilzomib drug drug library duplication high affinity inhibit inhibitory effect molecular molecular dynamics Molecular dynamics simulation Novel coronavirus protease responsible reveal saquinavir SARS-CoV-2 tested Treatment treatment of COVID-19 Viomycin Virtual screening [DOI] 10.1080/07391102.2020.1817786 PMC 바로가기 [Article Type] Article
Novel Small-Molecule Inhibitors of the SARS-CoV-2 Spike Protein Binding to Neuropilin 1Article Published on 2022-01-282022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] antagonist binding Cell Compound COVID-19 furin cleavage in vitro binding assay inhibitor molecular docking neuropilin 1 novel NRP1 peptide polybasic Probability responsible SARS-CoV-2 sequence small-molecule antagonists spike spike binding inhibitors Spike protein starting point the SARS-CoV-2 these compound viral entry viral infectivity Virtual screening [DOI] 10.3390/ph15020165 PMC 바로가기 [Article Type] Article
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
Identification of potential edible mushroom as SARS-CoV-2 main protease inhibitor using rational drug designing approachArticle Published on 2022-01-272022-10-04 Journal: Scientific Reports [Category] SARS, 치료제, [키워드] 6LU7 approach approved baicalein binding free energy Care Compound Computational biology and bioinformatics COVID-19 docking Drug discovery FDA Health highly pathogenic Human identification indicated inhibitor inhibitors inhibitory Keeping M pro medication MM/PBSA molecular multiplex Polyozellus protease Protein researcher respiratory SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 main protease therapeutic threat Treatment Vaccine Virtual drug screening Virtual screening was performed [DOI] 10.1038/s41598-022-05349-x PMC 바로가기 [Article Type] Article
A Computer-Aided Approach for the Discovery of D-Peptides as Inhibitors of SARS-CoV-2 Main ProteaseMolecular Biosciences Published on 2022-01-242022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] 3CL pro 3CLpro approach Area caused cleavage conducted conserved cysteine protease D-peptide drug candidate drug target enzymatic assay Free energy calculation highlighting identify in silico Approach inhibiting inhibitor Mechanics molecular Molecular dynamics simulation nonstructural protein polyprotein pp1a pp1ab problem protease protease active site Protein Replication reported responsible SARS-CoV-2 SARS-CoV-2 main protease structures subsequent surface therapeutic agents Virtual screening virus [DOI] 10.3389/fmolb.2021.816166 PMC 바로가기 [Article Type] Molecular Biosciences
Multi-stage structure-based virtual screening approach towards identification of potential SARS-CoV-2 NSP13 helicase inhibitorsResearch Article Published on 2022-01-102022-10-30 Journal: Journal of Enzyme Inhibition and Medicinal Chemist [Category] COVID-19, COVID19(2023년), SARS, [키워드] Analysis approach approaches binding free energy collected data Combination Compound conducted docking Drug discovery enzyme exceeded Helicase identify inhibitor Interaction molecular docking Molecular dynamics simulation molecular dynamics simulations protein-ligand interaction protein-ligand interaction fingerprint retrieved SARS CoV-2 NSP13 helicase SARS-CoV-2 nsp13 screened selected structure-based pharmacophore Virtual screening Virus life cycle ZINC database [DOI] 10.1080/14756366.2021.2022659 PMC 바로가기 [Article Type] Research Article
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent InhibitorSARS-CoV-2 주요 프로테아제 비공유 억제제의 고성능 가상 스크리닝 및 검증Article Published on 2022-01-102022-09-11 Journal: Journal of Chemical Information and Modeling [Category] SARS, 변종, 치료제, [키워드] 95% CI acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Alter assumed bind binding site biochemical assay cleft conformational state conformational states coronavirus distal docking hour hydrogen Hydrogen bond hydrophobic hydrophobic interactions inhibit inhibitor inhibitory Ligand M pro molecular molecular dynamics offer protease proximal resource SARS-CoV-2 SARS-CoV-2 main protease Screening springboard therapeutic therapeutic agent Vaccine validation Viral variants Virtual screening X-ray crystallography [DOI] 10.1021/acs.jcim.1c00851 PMC 바로가기 [Article Type] Article
Drug similarity and structure-based screening of medicinal compounds to target macrodomain-I from SARS-CoV-2 to rescue the host immune system: a molecular dynamics study숙주 면역계를 구하기 위해 SARS-COV-2로부터 마크로 도메인 -I를 표적화하기위한 약용 화합물의 약물 유사성 및 구조 기반 스크리닝 : 분자 역학 연구Article Published on 2022-01-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] active site ADPr Analysis approaches cause caused Compound coronavirus Critical docking docking score drug drug similarity drug target free energy Free energy calculations help Host host immune system identify immune immune system in viral Infection inhibit Interaction macrodomain Macrodomain-I molecular molecular dynamics Molecular dynamics simulation outbreak positive control public health repeated Replication reported researcher residue residues risk SARS-CoV-2 screened severe pneumonia significantly similarity small molecule small molecule inhibitor Small molecule inhibitors structure-based screening targets the disease these compound these compounds vaccine candidate vaccine candidates Viral viral replication Virtual screening Wuhan Wuhan, China [DOI] 10.1080/07391102.2020.1815583 PMC 바로가기 [Article Type] Article
Natural biflavones are potent inhibitors against SARS-CoV-2 papain-like protease천연 비플라본은 SARS-CoV-2 파파인 유사 프로테아제에 대한 강력한 억제제입니다Article Published on 2022-01-012022-09-11 Journal: Phytochemistry [Category] SARS, 치료제, [키워드] Antiviral antiviral immunity cleavage compounds COVID-19 COVID-19 treatment deISGylation. demonstrated effective enzyme exhibited immune evasion in viral inhibitor inhibitors of SARS-CoV-2 inhibitory effect involved molecular docking National natural Natural biflavone nine Papain Papain-like protease promotion protease SARS-CoV-2 Significant Traditional Chinese medicine traditional Chinese medicines Treatment Viral immune evasion viral replication viral spread Virtual screening [DOI] 10.1016/j.phytochem.2021.112984 PMC 바로가기 [Article Type] Article