Structure-based drug repurposing: Traditional and advanced AI/ML-aided methods구조 기반 약물 용도 : 전통 및 고급 AI/ML 보조 방법Review Published on 2022-07-012022-08-31 Journal: Drug discovery today [Category] 신약개발, [키워드] Algorithm applied approach approved drugs artificial intelligence computational method Computational methods coronavirus COVID-19 drug Drug discovery Drug repurposing force Force field Generative modeling health emergency highlight identify in silico in vitro initial inverse Inverse design leads machine machine learning molecules pandemic pharmacokinetic Quantum mechanics Quantum mechanics. resource Stage Traditional [DOI] 10.1016/j.drudis.2022.03.006 PMC 바로가기 [Article Type] Review
Identification of potential SARS-CoV-2 M pro inhibitors integrating molecular docking and water thermodynamics분자 도킹과 물 열역학을 통합하는 잠재적인 SARS-CoV-2 M pro 억제제 식별Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis binding binding pocket caused chemotype Complete complex complexes coronavirus SARS-CoV-2 COVID-19 pandemic crystal structure Docking studies docking study effort flexible free energy globe health emergency high-resolution crystal structure hydrogen identification identify inhibit inhibitor intermolecular hydrogen bond Ligand M pro main protease MD simulation molecular molecular docking molecules protease protein-ligand protocol receptors SARS-CoV-2 SARS-CoV-2 main protease Scientific community scored selected silico studies silico study stability the SARS-CoV-2 thermodynamic water water thermodynamics. X-ray diffraction [DOI] 10.1080/07391102.2020.1867642 PMC 바로가기 [Article Type] Article
Effect of 17β-estradiol on the daily pattern of ACE2, ADAM17, TMPRSS2 and estradiol receptor transcription in the lungs and colon of male rats17β-estradiol이 수컷 쥐의 폐와 결장에서 ACE2, ADAM17, TMPRSS2 및 estradiol 수용체 전사의 일일 패턴에 미치는 영향Article Published on 2022-06-282022-09-11 Journal: PLoS ONE [Category] COVID19(2023년), SARS, 유전자 메커니즘, [키워드] 17β-estradiol ACE2 ACE2 mRNA ADAM17 Administered administration amplitude analysed angiotensin angiotensin converting enzyme angiotensin converting enzyme 2 Bmal1 Cell CLOCK Colon component components dosage Effect enzyme ESR1 ESR2 expression Features female GPER1 greater implicated lung Lungs male men molecules mRNA expression pathway pharmacological progression receptor Regulation Renin renin-angiotensin system rhythm sampling SARS-CoV-2 SARS-CoV-2 entry shown survival rate the SARS-CoV-2 the timing therapy tissue TMPRSS2 Transcription Treatment was performed women [DOI] 10.1371/journal.pone.0270609 PMC 바로가기 [Article Type] Article
The Spike Protein of SARS-CoV-2 Impairs Lipid Metabolism and Increases Susceptibility to Lipotoxicity: Implication for a Role of Nrf2SARS-CoV-2의 스파이크 단백질은 지질 대사를 손상시키고 지방독성에 대한 감수성을 증가시킵니다: Nrf2의 역할에 대한 의미Article Published on 2022-06-142022-09-11 Journal: Cells [Category] COVID19(2023년), SARS, 유전자 메커니즘, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 alterations autophagic autophagic pathway autophagy Cell cell line cell membrane cell membranes control cell control cells controls coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 dose-dependent manner dysregulation exhibited expression expression profile Ferroptosis Gene Expression Gene expression profiles HEK293 host cells impair increase inhibitor investigated Lipid lipid metabolism lipotoxicity mechanism metabolism molecules multifunctional Necrosis Nrf2 nuclear palmitic acid pathway Patient Protein role SARS-CoV-2 severe acute respiratory syndrome Coronavirus significant increase spike Spike protein suppressed susceptibility the Spike transcriptional trigonelline upregulation was used [DOI] 10.3390/cells11121916 PMC 바로가기 [Article Type] Article
Pyridine Compounds with Antimicrobial and Antiviral Activities항균 및 항바이러스 활성을 갖는 피리딘 화합물Review Published on 2022-05-182022-09-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 치료제, [키워드] activity analgesic Anti-inflammatory anticonvulsant antidiabetic antimicrobial antioxidant Antiviral antiviral activities binding caused Compound compounds correlation COVID-19 pandemic determine group groups heterocyclic compounds hydrocarbon IMPROVE Interaction life-threatening linker molecular docking studies molecules nucleus priority Protein pyridine Research SARS-CoV-2 virus singular specific protein synthesis the SARS-CoV-2 virus therapeutic water [DOI] 10.3390/ijms23105659 PMC 바로가기 [Article Type] Review
Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main proteaseSARS-CoV-2 주요 프로테아제에 대한 잠재적인 항바이러스제로서의 합성 플라보노이드Article Published on 2022-05-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] 3-benzyloxyflavones 3-O-flavonol glycosides antiviral agent antiviral drug antiviral drugs binding binding affinity binding free energy catalytic dyad causative agent claimed complex Compound computational studies Computational study conserved COVID-19 COVID-19 pandemic crystal structure demonstrated docking Drug discovery effective facilitated filtered flavonoids flavonols free energy Free energy calculations healthcare providers in silico In silico methods in-silico Infection inhibit inhibitor Interaction iterative M pro molecular molecular docking molecules oxoaurones Panic performed protease protein-ligand reproduction residue resulting SARS-CoV-2 SARS-CoV-2 main protease stability substrate binding site synthetic targeting thioaurones thioflavonols. Treatment treatment of COVID-19 unavailability Vaccine Virtual screening [DOI] 10.1080/07391102.2020.1850359 PMC 바로가기 [Article Type] Article
Multi-omic analysis reveals enriched pathways associated with COVID-19 and COVID-19 severity다중 오믹 분석은 COVID-19 및 COVID-19 심각성과 관련된 풍부한 경로를 보여줍니다Article Published on 2022-04-252022-09-11 Journal: PLoS ONE [Category] 유전자 메커니즘, [키워드] addition analyses Analysis analyzed approach biological pathway biological pathways Cell cell cycle characterized cholesterol clinical outcomes correlation correlations COVID-19 COVID-19 severity death disease disease severity disease status enriched pathway enrichment analysis hospital identify implicated Inflammatory response metabolic processes metabolomics molecular molecules Multiple observé Pathway analysis Patient predict principal components analysis proteomics reflected regression models reveal RNA sequencing data severity stability Symptoms the disease Vitamin was done with COVID-19 [DOI] 10.1371/journal.pone.0267047 PMC 바로가기 [Article Type] Article
Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics기계 학습, 도킹, MM-PBSA 계산 및 메타역학을 기반으로 한 SARS-COV-2 주요 프로테아제에 대한 잠재적 억제제의 컴퓨터 예측Article Published on 2022-04-222022-09-11 Journal: PLoS ONE [Category] COVID19(2023년), SARS, 신약개발, 치료기술, 치료제, [키워드] alternative ambenonium approach approved binding energy calculated CHARMM complex Compound compounds COVID-19 dataset described detect Diseases docking docking experiment drug emerging disease enrichment Factor FDA highlighting Histamine histamine receptor HIV-1 reverse transcriptase house inhibit inhibitor input Interaction knowledge lack Metadynamics Mitigation molecules MPro output PDB predict protease Protein protein targets rates of infection receptor researcher reverse transcriptase SARS-CoV-2 main protease SARS-CoV-2 Mpro scored Serotonin strong interaction the epidemic time-consuming Treatment [DOI] 10.1371/journal.pone.0267471 PMC 바로가기 [Article Type] Article
The Role of Spike Protein Mutations in the Infectious Power of SARS-COV-2 Variants: A Molecular Interaction PerspectiveSARS-COV-2 변이체의 전염력에서 스파이크 단백질 돌연변이의 역할: 분자 상호작용 관점Article Published on 2022-04-052022-09-11 Journal: Chembiochem [Category] COVID19(2023년), SARS, 변종, [키워드] ACE2 receptor among others Analysis attachment B.1.1.28.1 B.1.351 bond Brazil correlated domain E484K mutation Effects Europe host cells hydrogen Hydrogen bond IMPROVE initial K417N molecular molecule molecules N501Y natural P.1 P.2 pair power quantum Quantum mechanics quantum theory RBD Receptor binding domain recognize reported residue residues role S477N Salt Bridge salt bridges SARS-CoV-2 virus significantly South Africa Specific spike Spike protein the spike protein theory United Kingdom variant virus wild type [DOI] 10.1002/cbic.202100393 PMC 바로가기 [Article Type] Article
Among Antibody-Like Molecules, Monobodies, Able to Interact with Nucleocapsid Protein of SARS-CoV Virus, There Are Monobodies with High Affinity to Nucleocapsid Protein of SARS-CoV-2 Virus항체 유사 분자 중 SARS-CoV 바이러스의 뉴클레오캡시드 단백질과 상호작용할 수 있는 모노바디 중 SARS-CoV-2 바이러스의 뉴클레오캡시드 단백질과 친화도가 높은 모노바디가 있음Article Published on 2022-04-012022-09-11 Journal: Doklady. Biochemistry and biophysics [Category] COVID19(2023년), SARS, 진단, 치료법, [키워드] affinity affinity binding Amino acid amino acid sequence Amino acid sequences antibody antibody-like molecules dissociation Dissociation constant E. coli high affinity molecules monobody Ni-NTA nucleocapsid nucleocapsid protein nucleotide SARS-CoV SARS-CoV virus SARS-CoV-2 SARS-CoV-2 virus selected sequence Seven shown the SARS-CoV-2 virus thermophoresis were expressed [DOI] 10.1134/S1607672922020077 PMC 바로가기 [Article Type] Article