Virtual Screening and Molecular Docking: Discovering Novel METTL3 Inhibitors.

ABSTRACT: Methyltransferase-like 3 (METTL3) is an RNA methyltransferase that catalyzes the N⁶ -methyladenosine (m6A) modification of mRNA in eukaryotic cells. Past studies have shown that METTL3 is highly expressed in various cancers and is closely related to tumor development. Therefore, METTL3 inhibitors have received widespread attention as effective treatments for different types of tumors. This study proposes a hybrid high-throughput virtual screening (HTVS) protocol that combines structure-based methods with geometric deep learning-based DeepDock algorithms. We identified unique skeleton inhibitors of METTL3 from our self-built internal database. Among them, compound C3 showed significant inhibitory activity on METTL3, and further molecular dynamics simulations

SUBMITTER: Yang J 

PROVIDER: S-EPMC11403746 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature