Molecular Recognition of Diaryl Ureas in Their Targeted Proteins-A Data Mining and Quantum Chemical Study.

ABSTRACT: Diaryl ureas (DU) are a cornerstone scaffold in organic and medicinal chemistry, celebrated for their unique structural attributes and broad range of biomedical applications. Their therapeutic reach has broadened beyond kinase inhibition in cancer therapy to encompass diverse mechanisms, including modulation of chromatin remodeling complexes, interference with developmental signaling pathways, and inhibition of stress-activated protein kinases in inflammatory disorders. A critical element in the rational design and optimization of DU-based therapeutics is a detailed understanding of their molecular recognition by target proteins. In this study, we employed a multi-tiered computational approach to investigate the molecular determinants of DU-protein interactions. A large-scale data mining o

SUBMITTER: Aljohani MS 

PROVIDER: S-EPMC11902014 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature