Small Molecule Compound DHPA Screened by Computer-Aided Drug Design and Molecular Dynamics Simulation Inhibits Neuroblastoma Cell Proliferation by Targeting TrkB DOI Creative Commons
Tianyi Liu,

Hongli Yin,

Qingyang Hu

и другие.

ACS Omega, Год журнала: 2024, Номер 9(41), С. 42227 - 42244

Опубликована: Окт. 4, 2024

Neuroblastoma (NB) is a rare and malignant pediatric solid tumor. Due to its heterogeneity, it poses significant challenges for treatment, resulting in high mortality rate. This study aimed identify new therapeutic drugs by modeling the TrkB receptor from PDB 4AT5 conducting virtual screening of compounds YaTCM database (containing 47,696 derived 6220 Traditional Chinese Medicines). The utilized E-pharmacophore approach select with potential binding affinity TrkB. abilities these were tested through molecular dynamics simulations, stretch US simulations. Among top 11 optimized hit compounds, DHPA 3″-demethylhexahydrocurcumin are prominent. Further simulations reveal that they form stable receptor-ligand binary complexes In subsequent vitro cell experiments, eliminated due IC

Язык: Английский

Small Molecule Compound DHPA Screened by Computer-Aided Drug Design and Molecular Dynamics Simulation Inhibits Neuroblastoma Cell Proliferation by Targeting TrkB DOI Creative Commons
Tianyi Liu,

Hongli Yin,

Qingyang Hu

и другие.

ACS Omega, Год журнала: 2024, Номер 9(41), С. 42227 - 42244

Опубликована: Окт. 4, 2024

Neuroblastoma (NB) is a rare and malignant pediatric solid tumor. Due to its heterogeneity, it poses significant challenges for treatment, resulting in high mortality rate. This study aimed identify new therapeutic drugs by modeling the TrkB receptor from PDB 4AT5 conducting virtual screening of compounds YaTCM database (containing 47,696 derived 6220 Traditional Chinese Medicines). The utilized E-pharmacophore approach select with potential binding affinity TrkB. abilities these were tested through molecular dynamics simulations, stretch US simulations. Among top 11 optimized hit compounds, DHPA 3″-demethylhexahydrocurcumin are prominent. Further simulations reveal that they form stable receptor-ligand binary complexes In subsequent vitro cell experiments, eliminated due IC

Язык: Английский

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