Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddingsArticle Published on 2023-12-012022-11-15 Journal: Journal of Enzyme Inhibition and Medicinal Chemist [Category] 치료제, [키워드] antiviral properties binding affinity cells Cheminformatics Compound compounds conducted coronavirus dataset dose-dependent inhibition drug design Drug discovery evaluate half-maximal inhibitory concentration in silico inhibitor inhibitory effect ligand-based drug design M pro Machine learning. machine-learning molecular protease Protease inhibitor screened selected thought Toxicity Virtual screening virus infectivity [DOI] 10.1080/14756366.2022.2132486 PMC 바로가기
Computational modeling of the effect of five mutations on the structure of the ACE2 receptor and their correlation with infectivity and virulence of some emerged variants of SARS-CoV-2 suggests mechanisms of binding affinity dysregulationArticle Published on 2022-12-012023-07-10 Journal: Chemico-biological interactions [Category] COVID19(2023년), [키워드] ACE2-SARS-CoV-2 Alpha Beta binding affinity Delta Omicron. [DOI] 10.1016/j.cbi.2022.110244 PMC 바로가기
The Drosophila melanogaster ACE2 ortholog genes are differently expressed in obesity/diabetes and aging models: Implications for COVID-19 pathologyArticle Published on 2022-12-012022-11-15 Journal: Biochimica et biophysica acta. Molecular basis of [Category] COVID19(2023년), SARS, 변종, 진단, [키워드] ACE2 ACE2 ortholog ACE2 orthologs ACE2 receptor Acer age analyzed Ance animal model approach bind binding affinity complement coronavirus disease COVID-19 COVID-19 pathology COVID-19 severity death dependent on diabetes disorders Drosophila melanogaster Effect elderly ENhance expressed Factors glycoprotein host cells humans increase individual interact Interaction molecular molecular docking mRNA expression obesity ortholog predicted Protein regions regulated Research responsible risk factor Risk factors. robust SARS-CoV-2 SARS-CoV-2 variant shown spike spike-ACE2 susceptible the Spike translational Transmissibility virus [DOI] 10.1016/j.bbadis.2022.166551 PMC 바로가기
The prominent role of a CDR1 somatic hypermutation for convergent IGHV3-53/3-66 antibodies in binding to SARS-CoV-2SARS-CoV-2에 결합하는 수렴형 IGHV3-53/3-66 항체에 대한 CDR1 체세포 과돌연변이의 두드러진 역할Article Published on 2022-12-012022-09-12 Journal: Emerging Microbes & Infections [Category] COVID19(2023년), SARS, 진단, [키워드] acute respiratory syndrome Analysis antibodies antibody antibody affinity binding binding affinity Cdr1 contributed Coronavirus-2 COVID-19 Frequency functional germline gene Humoral immunity IGHV3-53/3-66 knowledge mAb mAbs monoclonal monoclonal antibody Mutation other coronaviruses SARS-CoV-2 somatic hypermutation. somatic hypermutations Treatment [DOI] 10.1080/22221751.2022.2063074 PMC 바로가기 [Article Type] Article
Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approachArticle Published on 2022-12-012022-11-15 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro antagonist Antiviral antiviral intervention approach AutoDock binding affinities binding affinity candidate Compound compounds COVID-19 COVID-19 therapeutics Cys145 deviation docking Drug discovery drug-likeness Efficacy evaluated GLN189 Glu166 immunostimulatory inhibit interaction site MD simulation molecular molecular docking Molecular docking and dynamics simulation over Phlorotannin polyphenol Probing RdRP reported SARS-CoV-2 SARS-CoV-2 replication SARS-CoV-2. selected target protein target proteins targets therapeutic Thr190 were assessed [DOI] 10.1007/s11030-022-10383-y PMC 바로가기
ACE2 decoy receptor generated by high-throughput saturation mutagenesis efficiently neutralizes SARS-CoV-2 and its prevalent variants고처리량 포화 돌연변이 유발에 의해 생성된 ACE2 미끼 수용체는 SARS-CoV-2 및 그 유행하는 변이체를 효율적으로 중화합니다Article Published on 2022-12-012022-09-11 Journal: Emerging Microbes & Infections [Category] COVID19(2023년), SARS, 변종, [키워드] ACE2 ACE2 binding ACE2-RBD binding approach binding binding affinity C-terminal cellular receptor changes in convalescent sera Critical critical point D614G decoy receptor domain Effect fused global pandemic glycosylation site High-throughput screening increase in Microarray monoclonal antibodies Mutagenesis mutations neutralization neutralize neutralized Omicron variant Point mutation prevalent protease Protein protein engineering. Pseudotyped virus RBD RBD binding RBD-ACE2 receptor Receptor binding domain rescued SARS-CoV-2 SARS-CoV-2 virus significantly single-cell soluble ACE2 Spike protein the SARS-CoV-2 the SARS-CoV-2 virus therapeutic potential Treatment Vaccine variant variants viral entry viral spike protein wild-type [DOI] 10.1080/22221751.2022.2079426 PMC 바로가기 [Article Type] Article
An efficient approach for SARS-CoV-2 monoclonal antibody production via modified mRNA-LNP immunizationArticle Published on 2022-11-052022-11-15 Journal: International journal of pharmaceutics [Category] COVID19(2023년), SARS, 변종, 진단, [키워드] addition Antigen antigens applied approach approaches binding affinity circumvent complementary COVID-19 COVID-19 pandemic Delta Diseases evaluated functional fusion strategy generate immunization introduced lack Lipid Lipid nanoparticle (LNP) LNP mAb mAbs Membrane proteins methodology mice Modified mRNA monoclonal antibodies monoclonal antibody neutralize Neutralizing Neutralizing activity posttranslational modification Prophylactic Protein RBD Receptor binding domain SARS-CoV-2 SARS-CoV-2 RBD SARS-CoV-2 spike SARS-CoV-2 virus SARS-CoV-2. serum serum antibody several variants therapeutic drug Treatment Vaccines variants [DOI] 10.1016/j.ijpharm.2022.122256 PMC 바로가기
Electrochemiluminescence resonance energy transfer biosensing platform between g-C3N4 nanosheet and Ru-SiO2@FA for dual-wavelength ratiometric detection of SARS-CoV-2 RdRp geneArticle Published on 2022-11-012022-11-15 Journal: Biosensors & bioelectronics [Category] COVID19(2023년), SARS, 치료기술, 치료제, [키워드] amplification binding affinity Clinical diagnosis coronavirus Detection sensitivity disease DNA ECL Electrochemiluminescence energy transfer limit of detection multifunctional platform probe RdRp gene RdRp gene biosensor g-C(3)N(4) nanosheets. RET SARS-CoV-2 SARS-CoV-2 RdRp SARS-CoV-2 virus ssDNA syndrome target gene Treatment unique was used [DOI] 10.1016/j.bios.2022.114580 PMC 바로가기
Towards Covid-19 TMPRSS2 enzyme inhibitors and antimicrobial agents: Synthesis, antimicrobial potency, molecular docking, and drug-likeness prediction of thiadiazole-triazole hybridsResearch article Published on 2022-11-012022-10-05 Journal: Journal of Molecular Structure [Category] 치료제, [키워드] 1 2 3 3-Triazoles 4-Thiadiazole analogue antimicrobial activity Bacillus subtilis binding affinity Candida albican candidate chalcone chloride Compound COVID-19 drug-likeness enzyme Escherichia coli exhibited FIVE Hydrazonoyl halides identify in silico in vitro inhibitor molecular docking pathogen Prevent proliferation Pseudomonas aeruginosa screened Staphylococcus aureus submitted synthesis synthesised therapeutic activity TMPRSS2 TMPRSS2 enzyme transmembrane serine protease Treatment Vanillin was tested [DOI] 10.1016/j.molstruc.2022.133659 [Article Type] Research article
Repurposing of the herbal formulations: molecular docking and molecular dynamics simulation studies to validate the efficacy of phytocompounds against SARS-CoV-2 proteinsArticle Published on 2022-11-012022-11-16 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] Analysis binding affinity can be used Casuarinin Compound Corilagin COVID-19 docking result effective Efficacy evaluate function Herbal in silico Interaction investigated involved Ligand liquorice MD simulation molecular docking molecular dynamics Molecular dynamics simulation New polyherbal formulations Protein Proteins receptor receptor proteins Replication repurposing Result SARS-CoV-2 SARS-CoV-2 protein scored stability suggested the SARS-CoV-2 Traditional medicine Transcription Treatment Trial Validation. virus was performed [DOI] 10.1080/07391102.2021.1922095 PMC 바로가기