Druggability assessment of mammalian Per-Arnt-Sim [PAS] domains using computational approaches.

ABSTRACT: Per-Arnt-Sim (PAS) domains are key regions that occur in different regulatory proteins from all kingdoms of life. PAS domains show a remarkably conserved structural scaffold, despite a highly variable primary sequence. In this study we have attempted to address some of the gaps in knowledge regarding the druggability of PAS-A domains, differences in structure and dynamics within the PAS domain family and how this affects the druggability potential, as well as give insight into the druggability of steroid receptor coactivators and putative binding modes of the NCOA1. Investigations were performed through a range of computational methods including molecular docking studies, atomistic molecular dynamics simulations, and hotspot mapping. Atomistic molecular dynamics simulations show that the f

SUBMITTER: de Souza JV 

PROVIDER: S-EPMC6640724 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature