Design and various in silico studies of the novel curcumin derivatives as potential candidates against COVID-19 -associated main enzymesCOVID-19 관련 주요 효소에 대한 잠재적 후보로서 새로운 커큐민 유도체의 설계 및 다양한 in silico 연구Article Published on 2022-06-012022-09-11 Journal: Computational biology and chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro acute respiratory syndrome ADME Analysis Anti-inflammatory antioxidant Antiviral antiviral drug antiviral drugs Area binding binding score candidate caused Combination contagious contagious disease coronavirus coronavirus disease Coronaviruses COVID-19 Curcumin derivative disease docking drug drug design drugs Effectiveness enzyme Enzymes expected in silico inhibitor inhibitors Ligand MD simulation MD simulations Mechanics MM-PBSA molecular molecular docking studies Molecular dynamic Molecular mechanics Novel coronavirus novel coronavirus disease Nsp15 Nsp7 patients performed pharmacokinetic PLPro Protein protein complex residue Safe SARS-CoV-2 SARS-CoV-2 virus Severe acute respiratory syndrome shown Simulation spike surface surface area the SARS-CoV-2 virus therapeutic Toxicity was determined [DOI] 10.1016/j.compbiolchem.2022.107657 PMC 바로가기 [Article Type] Article
Mutational scanning of spike RBD protein for enhanced ACE2 affinity emerging Southeast Asia in the late transmission phase후기 전송 단계에서 동남아시아 신흥 ACE2 친화력 향상을 위한 스파이크 RBD 단백질의 돌연변이 스캐닝Article Published on 2022-04-072022-09-11 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 변종, 신약개발, [키워드] ACE2 ACE2 binding analyzed Asia binding changed Cluster conserved coronavirus COVID-19 COVID-19 pandemic Deleterious Diversity dominant effective Epitopes evaluate facilitate higher affinity hotspot Human Human Security in silico MD simulations measure mutated Mutation Neutralizing Outbreaks Protein Quality of life RBD mutation RBD protein RBD region Salt Bridge SARS-CoV-2 SARS-CoV-2 virus stability the disease the RBD the SARS-CoV-2 virus Transmission transmitted Treatment vaccination Variation virus [DOI] 10.1038/s41598-022-09999-9 PMC 바로가기 [Article Type] Article
Isolation and characterization of ACE-I inhibitory peptides from ribbonfish for a potential inhibitor of the main protease of SARS-CoV-2: An in silico analysisArticle Published on 2022-04-012023-07-07 Journal: Proteins [Category] COVID19(2023년), [키워드] ACE-I inhibitory peptides: LCMS/MS fish protein hydrolysate MD simulations molecular docking SARS-CoV-2 [DOI] 10.1002/prot.26291
High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoproteinSARS-COV-2 스파이크 당 단백질의 잠재적 억제제에 대한 약물 데이터 뱅크의 고 처리량 가상 스크리닝Article Published on 2022-03-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] ACE2 ADME approved best binding binding energy C terminal caused chidamide complexes Compound COVID-19 docking domain ebastine effort FDA approved drug flexible in silico Approach indacaterol individual inhibitors of SARS-CoV-2 interact Interaction interactions investigated Ligand MD simulation MD simulations molecular molecular dynamics Novel coronavirus performed potential inhibitors protein-ligand protein-ligand interaction recorded regorafenib SARS-CoV-2 silodosin SMD spike glycoprotein Spread stability Steered molecular dynamics subunit target tasosartan the RBD treat Viral viral RBD viral S viral S protein viral spike Virtual screening virus [DOI] 10.1080/07391102.2020.1835721 PMC 바로가기 [Article Type] Article
Iron dysregulation in COVID-19 and reciprocal evolution of SARS-CoV-2: Natura nihil frustra facitCOVID-19의 철 조절 장애와 SARS-CoV-2의 상호 진화: 자연적 현실Meta-Analysis Published on 2022-03-012022-09-11 Journal: Journal of cellular biochemistry [Category] SARS, 변종, [키워드] accompanied acquired immunity Analysis binding booster component conserved COVID-19 COVID-19 mortality COVID-19 pandemic COVID-19 patients Defense Deterioration docking dysregulated dysregulation Evolution evolved variants Extensive ferritin ferritin-transferrin paradox Ferroportin followed by functional greater transmissibility Healthcare system hepcidin hospitalized patients Host host defense host proteases host range human host hypoxia immune evasion Immunity immunopathology in-silico Infection internalization involved iron iron homeostasis Iron metabolism iron overload lung MD simulation MD simulations mechanism Meta-analysis metabolism molecular molecular mimicry Mutation New omicron Omicron variant Pathogenesis pathway Patient peptide positive Prognosis protease Proteases provide responsible SARS-COV-2 infection selective Septic shock sequence serum severe COVID-19 severe disease Severe infection Severe patient severe patients shown Spike protein Spike protein sequence strain Structural analysis the spike protein tissue Transferrin vaccination variant variants variants of SARS-CoV-2 Viral load viral spike protein [DOI] 10.1002/jcb.30207 PMC 바로가기 [Article Type] Meta-Analysis
A multi-stage virtual screening of FDA-approved drugs reveals potential inhibitors of SARS-CoV-2 main proteaseFDA 승인 약물의 다단계 가상 스크리닝은 SARS-COV-2 주 프로테아제의 잠재적 억제제를 보여줍니다.Article Published on 2022-03-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus Analysis antiviral target applied approach approved binding mode caused Compound coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 treatment crystal structure crystal structures docking drug drug candidate drug candidates Drug repurposing extension FDA-approved drug filtration FIVE flavonoid followed by free energy functional protein H-bond health emergency identify inhibitor inhibitors inhibitors of SARS-CoV-2 M pro maturation MD simulations molecular molecular docking molecular dynamics pharmacophore Potential protease protease inhibitors protein-ligand interaction protocol reported repurposing respiratory responsible reveal RMSD SARS-CoV-2 SARS-CoV-2 main protease severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 trajectory Treatment Viral Virtual screening [DOI] 10.1080/07391102.2020.1837680 PMC 바로가기 [Article Type] Article
The pH Effects on SARS-CoV and SARS-CoV-2 Spike Proteins in the Process of Binding to hACE2Article Published on 2022-02-112022-10-28 Journal: Pathogens [Category] COVID-19, [키워드] angiotensin-converting enzyme 2 applied average binding binding energy complex structure computational approach COVID-19 COVID-19 treatments develop Diseases distribution drug design Effect effective electrostatic electrostatic features energy feature FIVE folding energy form hACE2 Health human Angiotensin-converting enzyme Hydrogen bond hydrogen bonds independent involved MD simulations molecular other coronavirus performed pH dependence pH value Process Protein RBD residue S protein SARS-CoV SARS-CoV virus SARS-CoV-2 spike Spike protein the S protein treatments for COVID-19 understanding [DOI] 10.3390/pathogens11020238 PMC 바로가기 [Article Type] Article
Isolation and In Silico Anti-SARS-CoV-2 Papain-Like Protease Potentialities of Two Rare 2-Phenoxychromone Derivatives from Artemisia spp.Article Published on 2022-02-112022-10-30 Journal: Molecules [Category] COVID-19, COVID19(2023년), MERS, SARS, [키워드] Artemisia commutate 2-phenoxychromones addition ADMET being binding binding energy carried co-crystallized conducted COVID-19 COVID-19 Papain-Like Protease derivative derivatives drugs eight Enzymes exhibiting in silico indicated investigated Ligand MD simulations molecular molecular docking Molecular docking study molecular fingerprints PDB PLP potentiality SARS-CoV-2 Seven similarity Simulation study thermodynamic Toxicity [DOI] 10.3390/molecules27041216 PMC 바로가기 [Article Type] Article
Targeting the RBD of Omicron Variant (B.1.1.529) with Medicinal Phytocompounds to Abrogate the Binding of Spike Glycoprotein with the hACE2 Using Computational Molecular Search and Simulation ApproachArticle Published on 2022-02-072022-10-28 Journal: Biology [Category] COVID-19, [키워드] acute respiratory syndrome African Analysis Anti-viral anti-viral agent B.1.1.529 binding binding free energy Bioactivity bioinformatics claimed complex Compound coronavirus database demonstrated drug drugs hACE2 help in silico inhibitor Interaction MD simulations medicinal plants molecular Mutation natural Neutralizing antibodies omicron other variant performed RBD reduced reported required SARS-CoV-2 simple Simulation South South Africa spike spike-ACE2 targeting the binding affinity the RBD the receptor-binding domain the spike protein these compound these compounds variant variant of SARS-CoV-2 virus VOCs [DOI] 10.3390/biology11020258 PMC 바로가기 [Article Type] Article
The neutralization effect of montelukast on SARS-CoV-2 is shown by multiscale in silico simulations and combined in vitro studiesArticle Published on 2022-02-022023-07-06 Journal: Molecular therapy : the journal of the American So [Category] COVID19(2023년), [키워드] COVID-19 Drug repurposing MD simulations molecular docking Montelukast Pseudovirus neutralization Virus neutralization [DOI] 10.1016/j.ymthe.2021.10.014 PMC 바로가기