A critical overview of computational approaches employed for COVID-19 drug discoveryCOVID-19 약물 발견에 사용되는 컴퓨터 접근 방식에 대한 중요한 개요Review Published on 2021-08-212022-09-11 Journal: Chemical Society reviews [Category] MERS, SARS, 신약개발, 임상, 치료제, [키워드] accelerate appear Candidates clinic clinical trials computational approach computational method computational tool COVID-19 COVID-19 pandemic COVID-19 patients Critical death develop diagnostics drug drug candidate drug combinations Drug discovery effort hypothese Infection massive novel open pandemic peer-reviewed produced reported Repurposed drug Research the disease Vaccines [DOI] 10.1039/d0cs01065k PMC 바로가기 [Article Type] Review
Drugs repurposing against SARS-CoV2 and the new variant B.1.1.7 (alpha strain) targeting the spike protein: molecular docking and simulation studiesResearch article Published on 2021-08-172022-10-05 Journal: Heliyon [Category] 신약개발, [키워드] ACE2 receptor ADME Alpha Alpha strain modelled Analysis B.1.1.7 binding affinities binding affinity binding energy computational approach conivaptan coronavirus 2 COVID-19 pandemic Critical death dominant drug Drug repurposing FDA approved drug higher affinity host cell in silico Interaction molecular docking Molecular docking study Molecular dynamics and simulation PDB residues respiratory responsible SARS-CoV2 SARS-CoV2 spike protein simulation studies Simulation study Spike protein supported the spike protein United Kingdom variant virion [DOI] 10.1016/j.heliyon.2021.e07803 [Article Type] Research article
Designing a multi-epitope vaccine candidate to combat MERS-CoV by employing an immunoinformatics approachArticle Published on 2021-07-292022-10-29 Journal: Scientific Reports [Category] COVID-19, [키워드] addition allergenic antigenic approach approaches approved binding affinities can be used cause computational analysis computational approach Computational biology and bioinformatics Drug discovery effective Epitopes evaluated examined immune immune response Immune simulation immunoinformatics Interaction interactions lymphocyte MERS-CoV Middle East molecular docking Multi-epitope vaccine pathogen performed physicochemical profile respiratory syndrome coronavirus severe respiratory disease spike glycoprotein stability suggested T-cell target the vaccine thermodynamic TLRs Toll-like receptor triggering Vaccine vaccine candidate vaccine candidates [DOI] 10.1038/s41598-021-92176-1 PMC 바로가기 [Article Type] Article
RESIC: A Tool for Comprehensive Adenosine to Inosine RNA Editing Site Identification and ClassificationGenetics Published on 2021-07-232022-10-31 Journal: Frontiers in Genetics [Category] COVID-19, [키워드] ADAR adenosine approach can be used carried changes in classification Comprehensive computational approach COVID-19 disease dataset datasets DNA double-stranded RNA Enzymes Epitranscriptome exclusion genomic human cell lines hyper-editing identification identify Inosine interferon organism overlapping phenotype polymorphism prevalent provide regions reliability RNA RNA sequencing RNA-sequencing SARS-CoV-2 SARS-COV-2 infection sequencing data Site SNP tested utility [DOI] 10.3389/fgene.2021.686851 PMC 바로가기 [Article Type] Genetics
Using integrated computational approaches to identify safe and rapid treatment for SARS-CoV-2Article Published on 2021-06-012022-10-04 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] binding energy binding pocket binding site can be used computational approach conducted coronavirus covalent bond covalent docking Cys145 docking drug Drug repurposing effective Effectiveness evaluate facilitate FDA approved drug Gromacs highest identify in silico MD simulation medication Molecular dynamics simulation MPro oseltamivir PCA provide Remdesivir Ritonavir Safe SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro stability submitted therapy Treatment Wuhan, China [DOI] 10.1080/07391102.2020.1764392 PMC 바로가기 [Article Type] Article
An Integrated Computational and Experimental Approach to Identifying Inhibitors for SARS-CoV-2 3CL ProteaseMolecular Biosciences Published on 2021-05-172022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] 3CL 3CL protease inhibitors 3CLpro accelerate approach candidate caused Compound computational approach coronavirus COVID-19 pandemic docking docking results enzyme activity estimate evaluate evaluated IC50 identify identifying inhibited inhibitor inhibitory effect physicochemical property protease protein-ligand protocol QSAR Quantitative Replication SARS-CoV-2 selected small molecule inhibitor Structure structures the SARS-CoV-2 therapeutic intervention virus [DOI] 10.3389/fmolb.2021.661424 PMC 바로가기 [Article Type] Molecular Biosciences
Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of ACEIs Against SARS-CoV-2 Targeting the h ACE2 ReceptorChemistry Published on 2021-05-042022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] ACE2 ACEi ACEIs activity Against Alacepril approach approved drugs assumed binding affinity binding free energy carried clinical trial complexes computational approach concerning coronavirus coronavirus 2 COVID-19 docking result docking study Drug discovery Dynamics effort example exhibiting experiment facilitate hACE2 Health highlight Host human Angiotensin-converting enzyme Hydrogen bond illness in-silico indications information inhibitor Interaction molecular molecular docking molecular dynamics Potential produced provided residues respiratory Revealed SARS-CoV-2 SARS-CoV-2 spike protein Simulation Spread target targeting therapeutic drug thermodynamic these compounds treat Treatment urgency [DOI] 10.3389/fchem.2021.661230 PMC 바로가기 [Article Type] Chemistry
Evidence of a dysregulated vitamin D endocrine system in SARS-CoV-2 infected patient’s lung cellsSARS-CoV-2에 감염된 환자의 폐 세포에서 조절되지 않는 비타민 D 내분비계의 증거Article Published on 2021-04-212022-09-10 Journal: Scientific Reports [Category] MERS, 유전자 메커니즘, [키워드] affected Analysis applied BALF BALF cell BALF cells Bronchoalveolar lavage fluid Cell cell cycle cells computational approach Computational approaches conserved CYP27A1 cytokine signaling dataset differentially expressed differentially expressed gene Differentially expressed genes downregulated dysregulated eight elements Endocrine endocrine system Evidence evidence of Gene Expression Genes healthy individuals immune system indirect mechanism infected cells infected with SARS-CoV-2 Infection Interaction Level lung cell lung cells modulated motif NF-κB pathway Patient patients predicted provided receptor reduced Regulation retinoid SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2-infected cells Signaling status the cells transcriptomic transcriptomics Vitamin D vitamin D endocrine system Vitamin D receptor [DOI] 10.1038/s41598-021-87703-z PMC 바로가기 [Article Type] Article
In-silico approaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel인간 중증 급성 호흡기 증후군 코로나바이러스 외피 단백질 이온 채널의 억제제를 검출하기 위한 인-실리코 접근법Article Published on 2021-04-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료기술, [키워드] Absorption acute respiratory syndrome amino acids approach binding caused computational approach Computational approaches coronavirus coronavirus disease Coronaviruses COVID-19 detect disease docking drug E protein envelope protein enveloped virus excretion help humans inhibit inhibitor Interaction ion channel metabolism modeling modulate molecular molecular dynamics outbreak pandemic Pathogenesis Protein quest random recent reduced reported Result rule SARS-CoV2 Severe acute respiratory syndrome Toxicity turn vertebrates virus α-helix [DOI] 10.1080/07391102.2020.1751300 PMC 바로가기 [Article Type] Article
Knowing and combating the enemy: a brief review on SARS-CoV-2 and computational approaches applied to the discovery of drug candidates적을 알고 싸우기: SARS-CoV-2에 대한 간략한 검토 및 약물 후보 발견에 적용된 컴퓨터 접근 방식Review Published on 2021-03-262022-08-31 Journal: Bioscience Reports [Category] SARS, 신약개발, 치료제, [키워드] acute respiratory syndrome antiviral inhibitor antiviral inhibitors applied approaches artificial intelligence China combating computational approach Computational approaches computer-aided drug design coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 Critical death drug candidate Drug discovery and design effort Health infections knowledge machine learning mitigate overcome pandemic Research respiratory SARS-CoV-2 therapeutic options Treatment urge urgency virus [DOI] 10.1042/BSR20202616 PMC 바로가기 [Article Type] Review