Mechanistic Insights into SAM-Dependent Methyltransferases: A Review of Computational Approaches.

ABSTRACT: Methylation reactions catalyzed by S-adenosylmethionine (SAM)-dependent methyltransferases are essential to numerous biological functions, including gene expression regulation, epigenetic modifications, and biosynthesis of natural products. Dysregulation of these enzymes is associated with diseases, including cancer and neurodevelopmental disorders, making them attractive drug targets. This review explores the contribution of computational methods, particularly quantum chemical calculations and molecular dynamics (MD) simulations, in elucidating the mechanisms of SAM-dependent methyltransferases. These techniques enable detailed characterization of transition states and reaction pathways, often inaccessible by experimental methods. The review discusses molecular modeling approaches such as

SUBMITTER: Jedrzejewski M 

PROVIDER: S-EPMC12471008 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature