Drug repurposing improves disease targeting 11-fold and can be augmented by network module targeting, applied to COVID-19약물 용도는 11 배의 질병을 향상시키고 Covid-19에 적용되는 네트워크 모듈 표적에 의해 강화 될 수 있습니다.Article Published on 2021-10-192022-08-31 Journal: Scientific Reports [Category] SARS, 신약개발, 치료제, [키워드] Analysis applied average Computational biology and bioinformatics Coverage COVID-19 dependent on disease drug Drug discovery Drug repurposing drug target drugs fostamatinib Genes highest highlight IMPROVE increase increase in indication network analysis offer similarity target protein target proteins therapeutic [DOI] 10.1038/s41598-021-99721-y PMC 바로가기 [Article Type] Article
Marine Brominated Tyrosine Alkaloids as Promising Inhibitors of SARS-CoV-2Article Published on 2021-10-132022-10-30 Journal: Molecules [Category] COVID-19, MERS, SARS, [키워드] ADME/Tox alkaloid Antiviral antiviral property antiviral treatments binding affinity brominated tyrosine alkaloids confirmed case docking effort Evolution FIVE form glycoprotein Infection Interaction M pro membrane molecular molecular docking Molecular dynamics simulation Mortality non-structural protein nucleocapsid pandemic PDB predicted profiles protease protein pocket SARS-CoV-2 spike glycoprotein target protein the vaccine Toxicity tyrosine vaccination Vaccine Vaccine hesitancy Viral variants Virtual screening virus [DOI] 10.3390/molecules26206171 PMC 바로가기 [Article Type] Article
Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computersArticles Published on 2021-10-122022-10-29 Journal: Interface Focus [Category] COVID-19, [키워드] accelerate Antiviral compound antiviral drug approach artificial intelligence complement Compound COVID-19 demonstrated dependent on drug Drug discovery free energy predictions global pandemic identify In silico methods inefficient inhibitor limitation linear machine learning molecular dynamics New novel drug design pandemic required resulting small molecule target protein variety viability [DOI] 10.1098/rsfs.2021.0018 PMC 바로가기 [Article Type] Articles
Theoretical basis for stabilizing messenger RNA through secondary structure designAcademicSubjects/SCI00010 Published on 2021-10-112022-10-31 Journal: Nucleic Acids Research [Category] COVID-19, MERS, SARS, [키워드] Algorithm approach average B.1.1.7 variant B.1.351 changes in cleavage coding Degradation double-stranded effective feature hydrolysis in vitro in vivo increase Messenger RNA mRNA mRNAs platform Probability problem Proteins reduce regions RNA RNA stability robust SARS-CoV-2 spike protein secondary structure sequence stability target protein temperature translation Vaccine [DOI] 10.1093/nar/gkab764 PMC 바로가기 [Article Type] AcademicSubjects/SCI00010
Polyphenols as alternative treatments of COVID-19Research article Published on 2021-09-202022-10-05 Journal: Computational and Structural Biotechnology Journal [Category] 치료법, 치료제, [키워드] ADME antiviral activities Antiviral treatment approved binding binding affinity Compound conducted COVID-19 docking result drug drug candidate Efficacy effort FDA main protease MD simulation mechanisms natural products outbreak Papain-like protease Petunidin polyphenol polyphenols Remdesivir residue shown target protein treatments for COVID-19 treatments of COVID-19 Virtual screening [DOI] 10.1016/j.csbj.2021.09.022 [Article Type] Research article
Designing an effective therapeutic siRNA to silence RdRp gene of SARS-CoV-2Article Published on 2021-09-012022-10-06 Journal: Infection, genetics and evolution : journal of mol [Category] SARS, 진단, [키워드] adopted Algorithm characterization complementary complex COVID-19 effective Efficacy feature gene silencing Genome guide RNA Health Human genome humans Infection Molecular docking study molecular dynamics mRNA Neutralizing outbreak outcome parameter parameters pathway Post-transcriptional gene silencing Prevent Proteins RdRP RdRp gene replication-transcription complex RNA RNA interference RNA-dependent RNA polymerase SARS-CoV-2 selected shown siRNA siRNA molecule siRNA molecules siRNAs Small interfering RNA Spread stability target target protein the SARS-CoV-2 therapeutic therapy viral infection [DOI] 10.1016/j.meegid.2021.104951 PMC 바로가기 [Article Type] Article
An easy method for developing fusion enabled SARS-CoV2 virus fusion mimic (SCFM), bypassing the need of Bio Safety Level (BSL) facilityResearch Article Published on 2021-08-262022-10-27 Journal: Bioengineered [Category] COVID-19, [키워드] Abbreviation Abstract acute respiratory syndrome Antiviral agents approach Balanced biohazard BSL BSL3 BSL3 laboratory bypassing coding conditions coronavirus COVID19 develop enzyme functional fusion fusion mimic global pandemic Human human ACE2 receptor in vitro Infection infective inhibition assay inhibitor Interaction Laboratory Level M protein mammalian cell mammalian cells mouse required resource restrict S protein Safety salt SARS-CoV2 SARS-CoV2 infection secure shown Syncytia target protein the S protein transfected with treat Vaccine virus [DOI] 10.1080/21655979.2021.1955509 PMC 바로가기 [Article Type] Research Article
An easy method for developing fusion enabled SARS-CoV2 virus fusion mimic (SCFM), bypassing the need of Bio Safety Level (BSL) facilityResearch Article Published on 2021-08-262022-10-27 Journal: Bioengineered [Category] Coronavirus, COVID-19, Fulltext, SARS, [키워드] Abbreviation Abstract acute respiratory syndrome Antiviral agents approach Balanced biohazard BSL BSL3 BSL3 laboratory bypassing coding conditions coronavirus COVID19 develop enzyme functional fusion fusion mimic global pandemic Human human ACE2 receptor in vitro Infection infective inhibition assay inhibitor Interaction Laboratory Level M protein mammalian cell mammalian cells mouse required resource restrict S protein Safety salt SARS-CoV2 SARS-CoV2 infection secure shown Syncytia target protein the S protein transfected with treat Vaccine virus [DOI] 10.1080/21655979.2021.1955509 PMC 바로가기 [Article Type] Research Article
Identification of Natural Inhibitors Against SARS-CoV-2 Drugable Targets Using Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Approach분자 도킹, 분자 역학 시뮬레이션 및 MM-PBSA 접근 방식을 사용한 SARS-CoV-2 약물 표적에 대한 천연 억제제 식별Cellular and Infection Microbiology Published on 2021-08-122022-09-11 Journal: Frontiers in Cellular and Infection Microbiology [Category] MERS, SARS, 치료제, [키워드] (RdRp) 10-hydroxyaloin A active site Against Amino acid amino acid residue Analysis anti-SARS-CoV-2 bind binding site complex complexes Compound Cys145 docking score drug drugable targets Dynamics Efficacy experimental validation free energy Gibbs free energy hydrogen identification in silico in vitro in vivo inhibitor isoquercetin lead M pro MD simulation molecular molecular docking molecular dynamics MPro natural parameter physiochemical properties physiochemical property plant Principal component principal component analysis protease RdRP responsible Result RMSD RMSF RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 spike screened Simulation spike stable complex target target protein the SARS-CoV-2 the Spike was performed [DOI] 10.3389/fcimb.2021.730288 PMC 바로가기 [Article Type] Cellular and Infection Microbiology
Virtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2SARS-CoV-2의 뉴클레오캡시드 인단백질의 RNA 결합 도메인을 표적으로 하는 잠재적 억제제의 가상 스크리닝 및 역학Article Published on 2021-08-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 유전자 메커니즘, 치료법, [키워드] Antiviral binding binding domain binding energy binding free energy calculated coronavirus coronavirus disease COVID-19 database databases docking docking process docking score docking scores drug exonuclease fluctuation genetic material hotspot inhibitor Interaction Ligand mechanism molecular molecular dynamics Molecular dynamics simulation N protein nucleocapsid Nucleocapsid phosphoprotein nucleocapsid phosphoprotein. outbreak pandemic Potential treatment Precision PubChem PubChem database remained required RMSD RMSF RNA SARS-CoV-2 selected Site target target protein transcribed Transcription unique viral replication virion Virtual screening virus zidovudine [DOI] 10.1080/07391102.2020.1778536 PMC 바로가기 [Article Type] Article