Discovery of novel PRMT1 inhibitors: a combined approach using AI classification model and traditional virtual screening

Frontiers in Chemistry, Год журнала: 2025, Номер 13

Опубликована: Янв. 20, 2025

Protein arginine methyltransferases (PRMTs) play crucial roles in gene regulation, signal transduction, mRNA splicing, DNA repair, cell differentiation, and embryonic development. Due to its significant impact, PRMTs is a target for the prevention treatment of various diseases. Among PRMT family, PRMT1 most abundant ubiquitously expressed human body. Although extensive research has been conducted on PRMT1, reported inhibitors have not successfully passed clinical trials. In this study, deep learning was employed analyze characteristics existing construct classification model inhibitors. Through molecular docking, series potential were identified. The representative compound (compound 156) demonstrates stable binding protein by hybridization, dynamics simulations, free energy analyses. study discovered novel scaffolds

Язык: Английский

Regulatory Mechanisms of Signaling Pathways in Liver Cancer Treatment with Traditional Chinese Medicine

Journal of Ethnopharmacology, Год журнала: 2025, Номер unknown, С. 119386 - 119386

Опубликована: Янв. 1, 2025

Язык: Английский

Synthesis and Cytostatic Activity of Substituted Derivatives of Sodium 1-Amino-2-cyano-1,6-dioxo-4-{[3-(ethoxycarbonyl)thiophen-2-yl]amino}hexa-2,4-dien-3-olates

Russian Journal of General Chemistry, Год журнала: 2024, Номер 94(12), С. 3140 - 3148

Опубликована: Дек. 1, 2024

Язык: Английский