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
An integrated metabolomic and proteomic approach for the identification of covalent inhibitors of the main protease (Mpro) of SARS-COV-2 from crude natural extractsArticle Published on 2023-01-152022-11-15 Journal: Talanta [Category] SARS, 유전자 메커니즘, 치료제, [키워드] Analysis applied approach baicalein binding carried catalytic characteristic Chinese complementary complex Compound Covalent binder Cys145 database drug target electrophilic Final functional HIS163 HIS164 His41 independent inhibitor inhibitors Ion knowledge M pro M(pro) mass mass spectrometry maturation metabolomic metabolomics Michael molecular dynamics MPro nucleophilic peptide platform polyprotein protease protein-ligand Proteins proteomic proteomics residue SARS-CoV-2 SARS-CoV-2. Scutellaria baicalensis tested the SARS-CoV-2 [DOI] 10.1016/j.talanta.2022.123824 PMC 바로가기
Identification of Darunavir Derivatives for Inhibition of SARS-CoV-2 3CLproArticle Published on 2022-12-162023-07-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), [키워드] 3CLpro Anti-coronavirus drug protease Screening assay Severe acute respiratory syndrome coronavirus 2. [DOI] 10.3390/ijms232416011 PMC 바로가기
Synthesis of new Spiropyrazole derivatives under microwaves irradiation and docking study for inhibition the microbes and COVID-19Research article Published on 2022-12-012022-10-05 Journal: Journal of Molecular Structure [Category] 치료제, [키워드] 6LU7 addition analysis antimicrobial Antiviral binding Candida albican Complete Complexes COVID-19 derivative derivatives docking docking score docking study domain Effectiveness Hydrazonoyl halides indicated inhibit Interaction Laboratory microbe microwave Microwaves physicochemical property protease Seven Spiropyrazoles synthesis tested these compound with COVID-19 [DOI] 10.1016/j.molstruc.2022.133581 [Article Type] Research article
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
Agathisflavone, a natural biflavonoid that inhibits SARS-CoV-2 replication by targeting its proteasesArticle Published on 2022-12-012022-11-15 Journal: International journal of biological macromolecules [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] acute respiratory syndrome AGT Anacardium Analysis anti-SARS-CoV-2 Anti-SARS-CoV-2 Activity Antiviral antiviral drug apigenin Biflavonoid biological activity Calu-3 Cell clinical benefit coronavirus COVID-19 dose-dependent manner humoral immune response indicated inhibit investigated Lineage M pro monomer Papain-like protease pro-inflammatory protease SARS-CoV-2 SARS-CoV-2 replication SARS-CoV-2. Structure susceptible TNF-α tumor necrosis factor-alpha Type II pneumocyte Vaccines variants of concern [DOI] 10.1016/j.ijbiomac.2022.09.204 PMC 바로가기
Recent advances in applying G-quadruplex for SARS-CoV-2 targeting and diagnosis: A reviewArticle Published on 2022-11-302022-11-15 Journal: International journal of biological macromolecules [Category] SARS, 변종, 치료기술, 치료제, [키워드] accumulating addressed antiviral drug Care caused coronavirus SARS-CoV-2 diagnostic functions G-quadruplex Health Host Immune escape Intervention Ligand ligands neutralizing antibody nucleic acid pandemic polymerases protease Protein question recent regulate SARS-CoV-2 SARS-CoV-2 detection Structure targeting Targeting. Treatment strategies Vaccine variant virus virus [DOI] 10.1016/j.ijbiomac.2022.09.152 PMC 바로가기
Comprehensive Fragment Screening of the SARS-CoV-2 Proteome Explores Novel Chemical Space for Drug DevelopmentArticle Published on 2022-11-142022-11-15 Journal: Angewandte Chemie (International ed. in English) [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료기술, 치료제, [키워드] binding binding site Chemical chemotypes Comprehensive Consensus COVID19-NMR development drug drug design Drug discovery fragment fragment screening functional identify International Intervention Ligand NMR NMR spectroscopy novel performed predict protease Protein Proteins proteome protocol provide public health RNA genome SARS-CoV-2 SARS-CoV-2. Screening Space the SARS-CoV-2 Vaccines variant variants of concern was used [DOI] 10.1002/anie.202205858 PMC 바로가기
Hotspot residues and resistance mutations in the nirmatrelvir-binding site of SARS-CoV-2 main protease: Design, identification, and correlation with globally circulating viral genomesArticle Published on 2022-11-122022-11-15 Journal: Biochemical and Biophysical Research Communication [Category] SARS, 변종, 치료제, [키워드] acute respiratory syndrome Adaptability Antiviral approved circulating coronavirus correlation COVID-19 cases COVID-19 pandemic develop drug resistance FDA highest hotspot intracellular protein Like M pro main protease Mild-to-moderate mutant Mutation mutations Nirmatrelvir offer omicron predicted Probability protease Protein design reported residue residues resistance resistance mutations robust SARS-CoV-2 SARS-CoV-2 lineage signature Signatures of adaptation. Surveillance unique variant Variation variations viral adaptation viral genome viruses [DOI] 10.1016/j.bbrc.2022.09.010 PMC 바로가기
Label-free Sensing of Main Protease Activity of SARS-CoV-2 with an Aerolysin NanoporeArticle Published on 2022-11-022022-11-15 Journal: Chemistry, an Asian journal [Category] SARS, 치료기술, [키워드] activity acute respiratory syndrome amplification Biomarker cleavage cleaved Concentration conserved coronavirus Critical diagnostic enzyme events exhibited expand M pro MPro Nanopore peptide produced protease Replication SARS-CoV-2 sensitivity sensors. translocated viruses [DOI] 10.1002/asia.202200747 PMC 바로가기