CLiB - a novel cardiolipin-binder isolated via data-driven and in vitro screening.

ABSTRACT: Cardiolipin, the mitochondria marker lipid, is crucially involved in stabilizing the inner mitochondrial membrane and is vital for the activity of mitochondrial proteins and protein complexes. Directly targeting cardiolipin by a chemical-biology approach and thereby altering the cellular concentration of "available" cardiolipin eventually allows to systematically study the dependence of cellular processes on cardiolipin availability. In the present study, physics-based coarse-grained free energy calculations allowed us to identify the physical and chemical properties indicative of cardiolipin selectivity and to apply these to screen a compound database for putative cardiolipin-binders. The membrane binding properties of the 22 most promising molecules identified in the in silico app

SUBMITTER: Kleinwachter I 

PROVIDER: S-EPMC9257654 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature