A multiscale approach for bridging the gap between potency, efficacy, and safety of small molecules directed at membrane proteins.

ABSTRACT: Membrane proteins constitute a substantial fraction of the human proteome, thus representing a vast source of therapeutic drug targets. Indeed, newly devised technologies now allow targeting "undruggable" regions of membrane proteins to modulate protein function in the cell. Despite the advances in technology, the rapid translation of basic science discoveries into potential drug candidates targeting transmembrane protein domains remains challenging. We address this issue by harmonizing single molecule-based and ensemble-based atomistic simulations of ligand-membrane interactions with patient-derived induced pluripotent stem cell (iPSC)-based experiments to gain insights into drug delivery, cellular efficacy, and safety of molecules directed at membrane proteins. In this study, we interrog

SUBMITTER: Aguayo-Ortiz R 

PROVIDER: S-EPMC8368179 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature