Pharmacoinformatics-based identification of transmembrane protease serine-2 inhibitors from Morus Alba as SARS-CoV-2 cell entry inhibitorsSARS-CoV-2 세포 진입 억제제로서의 Morus Alba의 막횡단 프로테아제 세린-2 억제제의 약리정보학 기반 식별Original Article Published on 2021-03-302022-09-12 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 진단, [키워드] Morus alba Linn. Abstract acute respiratory syndrome coronavirus aerodigestive tract ambroxol Amino acid amino acids analyses approach AutoDock vina binding affinity binding free energy calculated camostat complex component drug-likeness Entry inhibitor epithelial cell epithelial cells expressed FIVE free energy Glide help host cell hydrogen Hydrogen bond hydrophobic hydrophobic interaction hydrophobic interactions in-silico Infection inhibitor Interaction ligands MD simulation molecular molecular docking molecular dynamics molecule molecules Morus Alba Novel coronavirus parameter pharmacokinetic protease Protein respiratory SARS-CoV-2 SARS-CoV-2 cell SARS-COV-2 infection screened Serine severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 specific tissue specific tissues stability suggested supplementary material the SARS-CoV-2 TMPRSS2 trajectory transmembrane Virtual screening were assessed [DOI] 10.1007/s11030-021-10209-3 PMC 바로가기 [Article Type] Original Article
A Novel Computational Approach for the Discovery of Drug Delivery System Candidates for COVID-19COVID-19에 대한 약물 전달 시스템 후보 발견을 위한 새로운 전산 접근 방식Article Published on 2021-03-102022-09-10 Journal: International Journal of Molecular Sciences [Category] 신약개발, [키워드] Algorithm approach CADD candidate Clustering computer-aided drug discovery condition coronavirus disease Coronavirus disease 2019 COVID-19 delivery docking drug drug delivery system Efficacy evaluated functional functional group glycyrrhizin IMPROVE in silico information machine learning micelle nanoparticles molecular molecules morphology nafamostat Nafamostat mesilate novel predicted Schrodinger stability System TEM transmission electron microscopy treat unsupervised learning was selected zeta potential [DOI] 10.3390/ijms22062815 PMC 바로가기 [Article Type] Article
Demystifying Excess Immune Response in COVID-19 to Reposition an Orphan Drug for Down-Regulation of NF-κB: A Systematic ReviewNF-κB의 하향 조절을 위한 희귀 약물의 재배치를 위한 COVID-19의 과도한 면역 반응 이해: 체계적인 검토Review Published on 2021-02-272022-09-10 Journal: Viruses [Category] MERS, 신약개발, [키워드] adult COVID-19 patients article Autopsies biopsies clinical trial clinical trials country COVID-19 COVID-19 patient cytokine Cytokine storm Cytokines demonstrated downstream drug effector eligibility English excess excess immune response Final Histamine histamine-conjugated-normal human immunoglobulin human immunoglobulin hyper-inflammation IL-10 IL-6 immune response Immunoglobulin immunological inhibit interleukin Joanna lack mechanism molecule molecules morbidity morbidity and mortality neutralization NF-κB nuclear translocation Orphan pathway pro-inflammatory cytokine pro-inflammatory cytokines reposition repositioning response resulting review Risk of bias SARS-CoV-2 screened searched Side effects Signaling specificity Therapeutics TNF-α TNFα tumour necrosis factor Tumour Necrosis Factor α upstream were used [DOI] 10.3390/v13030378 PMC 바로가기 [Article Type] Review
On Drug-Membrane Permeability of Antivirals for SARS-CoV-2SARS-CoV-2에 대한 항바이러스제의 약물-막 투과성Article Published on 2021-02-112022-09-11 Journal: The journal of physical chemistry letters [Category] 치료제, [키워드] approach Behavior Bioavailability cellular organelles Characteristics Combination composed Compound contribute coronavirus determine drug drug design drugs effective drug effective drugs Efficacy endoplasmic reticulum membranes FIVE flexible Golgi highlight identify Interaction mammalian membrane membrane permeability membranes mitochondrial molecular dynamics Molecular dynamics simulation molecules negative correlation parameter permeability permeation plasma predict Proteins required SARS-CoV-2 Spike protein statistical analysis targets transmembrane variety Viral viral envelope [DOI] 10.1021/acs.jpclett.0c02397 PMC 바로가기 [Article Type] Article
Predicting Potential SARS-COV-2 Drugs—In Depth Drug Database Screening Using Deep Neural Network Framework SSnet, Classical Virtual Screening and Docking잠재적인 SARS-COV-2 약물 예측 - 심층 신경망 프레임워크 SSnet, 기존 가상 스크리닝 및 도킹을 사용한 심층 약물 데이터베이스 스크리닝Article Published on 2021-02-042022-09-10 Journal: International Journal of Molecular Sciences [Category] MERS, 신약개발, 치료제, [키워드] acute respiratory syndrome Algorithm approach approved drug approved drugs Compound compounds Corona Corona virus coronavirus de novo deep deep neural network Depth docking drug Drug discovery drug screening method drugs drugs for SARS-COV-2 Efficacy effort framework identify lab leads life molecular molecules network Neural Potential Research researcher respiratory Screen Screening Severe acute respiratory syndrome Severe Acute Respiratory Syndrome Corona Virus SSnet Treatment utility Vaccines [DOI] 10.3390/ijms22041573 PMC 바로가기 [Article Type] Article
Ritonavir may inhibit exoribonuclease activity of nsp14 from the SARS-CoV-2 virus and potentiate the activity of chain terminating drugsRitonavir는 SARS-CoV-2 바이러스로부터 nsp14의 엑소리보뉴클레아제 활성을 억제하고 연쇄 종결 약물의 활성을 강화할 수 있습니다Article Published on 2021-01-312022-09-11 Journal: International journal of biological macromolecules [Category] SARS, 신약개발, 치료제, [키워드] active site association attenuate binding binding site calculated causative agent complex Computational study Coronaviridae family COVID19 drug duplication effective inhibitor Exoribonuclease Favipiravir FDA approved drug Genome homology model identify in silico inhibit inhibitor inhibitory effect molecules nsp10 nsp14 nucleotide overlap pandemic premature termination Prevent Protein Remdesivir responsible ribavirin Ritonavir RNA SARS-CoV-2 suggested the Coronaviridae the SARS-CoV-2 virus therapeutic Viral viral genome replication virus was used [DOI] 10.1016/j.ijbiomac.2020.12.038 PMC 바로가기 [Article Type] Article
Allergen fragrance molecules: a potential relief for COVID-19알레르겐 향기 분자: COVID-19에 대한 잠재적 완화Research Article Published on 2021-01-212022-09-10 Journal: BMC Complementary Medicine and Therapies [Category] 신약개발, 치료법, [키워드] affected allergen analyzed Anti-viral fragrance molecules AutoDock AutoDock vina benzyl Benzyl Benzoate Benzyl Cinnamate Benzyl Salicylate best binding binding affinities binding affinity binding domain BRD2 bromodomain calculated carried China comparable coronavirus coronavirus SARS-CoV-2 COVID-19 cut-off default settings docking docking result dose drug expected FIVE flexible Fragrance allergen molecules function functional Galaxolide Health Host lowest macromolecules molecules MPro MVD nucleocapsid Prevent Protein protocol RBD Receptor binding domain reported Result Safe Salicylate SARS-CoV-2 Sclareol selected shown Spike protein Spread supplementary material target target proteins tested today treat Vaccine Virtual screening were used while [DOI] 10.1186/s12906-021-03214-4 PMC 바로가기 [Article Type] Research Article
A Computational Approach to Explore the Interaction of Semisynthetic Nitrogenous Heterocyclic Compounds with the SARS-CoV-2 Main Protease반합성 질소 헤테로고리 화합물과 SARS-CoV-2 주요 프로테아제의 상호 작용을 탐색하기 위한 전산 접근 방식Article Published on 2020-12-272022-09-10 Journal: Biomolecules [Category] Coronavirus, MERS, SARS, 치료제, [키워드] active site antiviral agent Antiviral agents antiviral molecule antiviral molecules approach causative agent Compound coronavirus disease Coronavirus disease 2019 COVID-19 derivative docking estimate estimates flexible focus heterocyclic compounds Interaction library M pro main protease molecular docking molecular docking simulation molecules Nitrogenous pandemic physostigmine precursor protease receptor SARS-CoV-2 selected semisynthetic compounds suggested target protein the SARS-CoV-2 thresholds validation [DOI] 10.3390/biom11010018 PMC 바로가기 [Article Type] Article
Clinical stage molecule PT150 is a modulator of glucocorticoid and androgen receptors with antiviral activity against SARS-CoV-2임상 단계 분자 PT150은 SARS-CoV-2에 대한 항바이러스 활성이 있는 글루코코르티코이드 및 안드로겐 수용체의 조절제입니다.Article Published on 2020-12-012022-09-11 Journal: Cell cycle (Georgetown, Tex.) [Category] SARS, 치료제, [키워드] ACE2 activity androgen Androgen receptor Anti-SARS-CoV-2 Activity antidepressant Antiviral antiviral activities antiviral activity Cell cellular clinical clinical trial Concentration cortisol COVID-19 COVID-19 progression downregulation effective epithelial lining glucocorticoid Glucocorticoid antagonist Glucocorticoid receptor glucocorticoid receptor (GR immunomodulatory effect IND inhibitory member modulating modulation molecules Phase 1 Phase 2 phase 2 clinical trials platform predominant PT150 receptor safety profile SARS-CoV-2 suggested tested therapeutic TMPRSS2 TMPRSS2 expression variety virus [DOI] 10.1080/15384101.2020.1859752 PMC 바로가기 [Article Type] Article
Inborn errors of type I IFN immunity in patients with life-threatening COVID-19생명을 위협하는 COVID-19 환자에서 I형 IFN 면역의 선천적 오류Research Article Published on 2020-10-232022-08-13 Journal: Science (New York, N.y.) [Category] MERS, SARS, 유전자 메커니즘, [키워드] a minor acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 administration Affect affecting age amplification amplification pathway Asymptomatic autoantibodies autoantibody autoantibody system autosomal-dominant autosomal-recessive Beck biochemically BOLD candidate gene approach caused cellular clinical Clinical course Clinical outcome clinical variability complete penetrance complex component components core gene core genes coronavirus coronavirus disease Coronavirus disease 2019 Course COVID COVID Human Genetic Effort COVID-19 COVID-19 patient COVID-19 pneumonia Critical Critical disease cytokine Cytokines damage dampen deficiencies deficiency defined Deleterious dendritic cell dendritic cells determine Diseases double-stranded RNA eight enrichment epidemiological studies Exome fibroblast fibroblasts Genes genes encoding genetic defect genetic defects genetics Genome genomics study had milder phenotype healthy individuals highest Hospitalized Human human fibroblasts with mutations Hypothesis identify IFN IFN response IFN-α2 IFNAR1 IFNAR1 deficiency IFNAR2 IFNs IKBKG immune system Immunity immunological in healthy individuals in some in vitro Inborn error Inborn errors incomplete penetrance individual induction pathway Infection infection with SARS-CoV-2 Infectious diseases Influenza influenza pneumonia Influenza virus inheritance interferon interferon regulatory factor interferon regulatory factor 7 interferons interferons (IFNs) involved IRF3 IRF7 IRF9 lack life-threatening likelihood loci LOF loss-of-function male mechanism Medical conditions minor minor allele frequency molecular molecule molecules monogenic inborn error monogenic inborn errors mutated Mutation NEMO NEMO/IKBKG Neutralizing nonsynonymous variant other variants outcome pathogen pathogen-induced inflammation pathway Patient patients Perspective plasmacytoid dendritic cells pLOF Pneumonia predicted Prevent produced rare variant Rare variants Regulation respiratory reveal risk risk factor SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 infection in vitro Science selected sequenced severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 severe coronavirus disease severe COVID-19 Severe COVID-19 pneumonia severe disease Severe infection silent infection Stat1 STAT2 subject susceptible TBK1 tested Therapeutic benefit this system TICAM1 TICAM1/TRIF tissue TLR3 Toll-like receptor Toll-like receptor 3 TRAF3 TRIF Type type I Type I IFN type I IFNs type I interferon UNC93B1 underlie variant variants Viral Viral illness viral illnesses [DOI] 10.1126/science.abd4570 PMC 바로가기 [Article Type] Research Article