Identification of Aloe-derived natural products as prospective lead scaffolds for SARS-CoV-2 main protease (M pro) inhibitorsSARS-CoV-2 주요 프로테아제(M pro) 억제제에 대한 전향적 납 지지체로서의 알로에 유래 천연물 식별Article Published on 2022-06-152022-09-11 Journal: Bioorganic & medicinal chemistry letters [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] 3CL(pro) active site Aloe aloeresin D. Aloesin Analysis Antiviral approval binding energy catalytic caused Compound COVID-19 pandemic death demonstrated dose response curve dose response curves drug target effort enzyme FIVE Follow-up HCV Hill HIV identification identify in vitro Infection inhibitor inhibitors kinetic knowledge M pro M(pro) molecular molecular docking studies Molecular docking study natural natural products new SARS-CoV-2 offer protease Protease inhibitor protease inhibitors retrieved SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 variants screened small molecule structure-function TCID Therapies vaccination variants viruses [DOI] 10.1016/j.bmcl.2022.128732 PMC 바로가기 [Article Type] Article
Cuspareine as alkaloid against COVID-19 designed with ionic liquids: DFT and docking molecular approaches이온성 액체로 설계된 COVID-19에 대한 알칼로이드로서의 쿠스파레인: DFT 및 도킹 분자 접근법Article Published on 2022-06-012022-09-11 Journal: Journal of photochemistry and photobiology. B, Bio [Category] 치료제, [키워드] addition alkaloid Antiviral antiviral agent approach binding energy calculated can be used cation COVID-19 Cuspareine density Density functional theory docking Docking molecular functional highest Interaction introduced investigated involved Ionic liquids molecular molecular docking molecular docking studies Molecular docking study parameters protease reactivity residue Result solubility thermodynamic Treatment treatment of COVID-19 was performed water [DOI] 10.1016/j.jphotobiol.2022.112447 PMC 바로가기 [Article Type] Article
In silico evaluation of Vitis amurensis Rupr. Polyphenol compounds for their inhibition potency against COVID-19 main enzymes Mpro and RdRpReview article Published on 2022-05-012022-10-05 Journal: Saudi Pharmaceutical Journal : SPJ [Category] 신약개발, 치료제, [키워드] anti-viral activity antiviral activities antiviral activity approach approved binding caffeic acid caused Characteristics Chinese Compound compounds COVID-19 COVID-19 disease docking study drug drug candidate drug-likeness drugs enzyme explained ferulic acid FIVE Health Infection Inhibitory effects molecular docking Molecular docking study MPro naringenin novel SARS-CoV-2 virus offer pandemic pharmacokinetic analysis Pneumonia polyphenol polyphenols quercetin RdRP RdRp active site recent Replication reported SARS-CoV-2 the SARS-CoV-2 therapeutic effect Transcription Transmission Treatment Vitis amurensis WHO World Health Organization [DOI] 10.1016/j.jsps.2022.02.014 [Article Type] Review article
Designing of a bispecific antibody against SARS-CoV-2 spike glycoprotein targeting human entry receptors DPP4 and ACE2인간 진입 수용체 DPP4 및 ACE2를 표적으로 하는 SARS-CoV-2 스파이크 당단백질에 대한 이중특이성 항체 설계Article Published on 2022-04-012022-09-11 Journal: Human immunology [Category] COVID19(2023년), SARS, 바이오마커, 진단, [키워드] ACE2 Anti-viral antibody binding affinity Bispecific Antibody (BsAb) block China cleavage condition COVID-19 CrossMAb D614G disease DPP4 entry receptor epithelial cells Fc region global pandemic glycoprotein hACE2 hACE2 receptor heavy chain Host in-silico Infection KIH light chain linker lung alveolar lung alveolar epithelial cells modifications Molecular docking study mutated peptide performed Prevent receptor receptor engagement receptors regdanvimab Research SARS-CoV-2 SARS-CoV-2 spike glycoprotein spike spike glycoprotein Spike protein therapeutic target therapy Viral viral entry viral spike viral spike protein virus Wuhan [DOI] 10.1016/j.humimm.2022.01.004 PMC 바로가기 [Article Type] Article
In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation분자 도킹 시뮬레이션을 사용한 SARS-CoV-2의 잠재적 억제제로서의 천연물 스크리닝Article Published on 2022-03-012022-09-11 Journal: Chinese journal of integrative medicine [Category] SARS, 치료제, [키워드] 3CL 3CL pro ABL1 acting activated acute respiratory syndrome acute respiratory syndrome coronavirus angiotensin angiotensin converting enzyme anti-SARS-CoV-2 berbamine betulinic acid binding affinity calcineurin carried Cepharanthine chymotrypsin Chymotrypsin-like protease Compound compounds coronavirus derivative drug emodin enzyme glucogallin homolog human coronaviruses in-silico juglanin leukemia molecular molecular docking molecular docking studies Molecular docking study MOST murine natural natural products-derived anti-SARS-CoV-2 candidates NFAT non-structural protein nonstructural proteins nsp10 nsp13 nsp14 Nsp15 Other Papain Papain-like protease performed Potential product protease Protein quercetin RdRP receptor RNA-dependent RNA polymerase S protein SARS-CoV-2 screened Screening Serine serine 2 severe acute respiratory syndrome Coronavirus Simulation spike glycoprotein structural proteins T-cell T-cells tanshinone tanshinone I target target protein target proteins these compound these compounds transmembrane [DOI] 10.1007/s11655-021-3504-5 PMC 바로가기 [Article Type] Article
Jusanin, a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main ProteaseArticle Published on 2022-03-012022-10-30 Journal: Molecules [Category] COVID-19, MERS, SARS, [키워드] Artemisia commutata addition ADMET applied being binding binding energy carried co-crystallized complex conducted Covid-19 main protease DFT eight enzyme flavonoid in silico indicated Jusanin Ligand M pro metabolite molecular molecular docking Molecular docking study molecular dynamic simulations Molecular dynamics simulation molecular similarity New new flavonoid NMR PDB Potential Proteins SARS-CoV-2 SARS-CoV-2 main protease Seven similarity the SARS-CoV-2 Toxicity [DOI] 10.3390/molecules27051636 PMC 바로가기 [Article Type] Article
Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamicsArticle Published on 2022-02-282022-10-04 Journal: Scientific Reports [Category] COVID19(2023년), MERS, SARS, 치료제, [키워드] Adsorption antagonist approach approaches atomic candidate caused Characteristics characterized Cobalt Computational models Computational neuroscience Computational platforms and environments Contamination contribute copper COVID-19 pandemic deviation docking Dynamics envelope protein Gibbs free energy glycoprotein information inhibitor Interaction lethality rate Ligand macromolecules Masks molecular Molecular docking study molecular dynamics New coronavirus occur predict protease Proteases Protein analysis Protein function predictions provided residue SARS-CoV-2 Software solvent spike Structure structures Virtual drug screening virus were used [DOI] 10.1038/s41598-022-07396-w PMC 바로가기 [Article Type] Article
A Novel Glucocorticoid and Androgen Receptor Modulator Reduces Viral Entry and Innate Immune Inflammatory Responses in the Syrian Hamster Model of SARS-CoV-2 Infection새로운 글루코코르티코이드 및 안드로겐 수용체 조절제는 SARS-CoV-2 감염의 시리아 햄스터 모델에서 바이러스 진입 및 선천성 면역 염증 반응을 감소시킵니다Immunology Published on 2022-02-162022-09-11 Journal: Frontiers in Immunology [Category] COVID19(2023년), MERS, SARS, 변종, 유전자 메커니즘, 진단, 치료제, [키워드] 2019-nCoV 2019-nCoV/USA-WA1/2020 ACE2 acting Activation acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Administered administration amplify Analysis androgen Androgen receptor angiotensin angiotensin converting enzyme angiotensin converting enzyme 2 animal animals antagonist antagonists bind caused CD4 Cell clinical development Clinical studies clinical study coronavirus COVID-19 Critical days post-infection decrease Defense domain dose-dependent DPI Efficacy enzyme examined expression glucocorticoid Glucocorticoid receptor golden hamster hamster Host host defense humans IL-6 indicated infiltration Inflammation inflammatory lung injury Inflammatory response Innate innate immune Innate immunity intranasally lack lung Lung histopathology Lung injury lung tissue Macrophage macrophages mechanism mechanism of action Model modulator molecular docking studies Molecular docking study novel oral administration outcome patients Phylogenetic analysis positive Predictive Prevent progression protease Protein PT150 receptor receptors reduce regulated Replication replication of SARS-CoV-2 required Research respiratory response Result SARS – CoV – 2 SARS-CoV-2 SARS-COV-2 infection sequence identity Serine serine 2 severe acute respiratory syndrome Coronavirus shown strain surface protein T-cell T-cells TCID the cell therapeutic therapeutic efficacy Therapeutics tissue damage tissue injury TMPRSS2 transcriptional repressor transcriptionally transmembrane Treatment USA-WA1/2020 variants variants of SARS-CoV-2 Viral viral entry Viral load virus were infected [DOI] 10.3389/fimmu.2022.811430 PMC 바로가기 [Article Type] Immunology
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
Cytotoxic T-Cell-Based Vaccine against SARS-CoV-2: A Hybrid Immunoinformatic ApproachArticle Published on 2022-01-302022-10-28 Journal: Vaccines [Category] COVID-19, [키워드] 3D structure acquired immunity administration Antigen Antigen presentation binding Cancer immunotherapy canonical cellular cellular immunity characterized Coverage COVID-19 convalescent patient cytotoxic cytotoxic T lymphocytes dendritic cells epithelia epitope Epitopes highest HLA HLA class I hybrid IEDB immune protection immune response immune stimulation immunization immunogenic immunoinformatics in silico In silico methods intranasal long term immunity molecular docking Molecular docking study NetMHCpan non-allergenic non-toxic parameter peptide platform Population positive Probability protein folding provide provided robust SARS-CoV-2 T-Cell vaccine screened stimulate Structure synthetic long peptide T-cells Toll-like receptor Toxicity vaccination VaxiJen 2.0 Viral mutations virus clearance [DOI] 10.3390/vaccines10020218 PMC 바로가기 [Article Type] Article