Computational Design of Macrocyclic Binders of S100B(ββ): Novel Peptide Theranostics.

ABSTRACT: S100B(ββ) proteins are a family of multifunctional proteins that are present in several tissues and regulate a wide variety of cellular processes. Their altered expression levels have been associated with several human diseases, such as cancer, inflammatory disorders and neurodegenerative conditions, and hence are of interest as a therapeutic target and a biomarker. Small molecule inhibitors of S100B(ββ) have achieved limited success. Guided by the wealth of available experimental structures of S100B(ββ) in complex with diverse peptides from various protein interacting partners, we combine comparative structural analysis and molecular dynamics simulations to design a series of peptides and their analogues (stapled) as S100B(ββ) binders. The stapled peptides were subject to in silico mutage

SUBMITTER: Kannan S 

PROVIDER: S-EPMC7866529 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature