Computational study of chalcone-cyanopyrimidine hybrids as LSD1 inhibitors: Assessing the influence of FAD on binding affinity and inhibition.

ABSTRACT: The inhibition of lysine-specific demethylase 1 (LSD1) has emerged as a promising therapeutic strategy for cancer treatment due to its critical role in epigenetic regulation. In this study, we conducted an in-silico investigation to explore the potential of chalcone-cyanopyrimidine hybrids as LSD1 inhibitors. Chalcones and cyanopyrimidine derivatives are known for their anticancer properties, making them an ideal combination for targeting LSD1. A library of novel chalcone-cyanopyrimidine hybrids were evaluated using molecular docking, ADMET, MM-GBSA, and molecular dynamics simulations against LSD1, with a particular focus on the role and effect of flavin adenine dinucleotide (FAD), a cofactor integral to LSD1 activity. The molecular docking results revealed that the chalcone-cyanopy

SUBMITTER: Saifullah MK 

PROVIDER: S-EPMC12686651 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature