Assessing Molecular Docking Tools to Guide Targeted Drug Discovery of CD38 Inhibitors.

ABSTRACT: A promising protein target for computational drug development, the human cluster of differentiation 38 (CD38), plays a crucial role in many physiological and pathological processes, primarily through the upstream regulation of factors that control cytoplasmic Ca²⁺ concentrations. Recently, a small-molecule inhibitor of CD38 was shown to slow down pathways relating to aging and DNA damage. We examined the performance of seven docking programs for their ability to model protein-ligand interactions with CD38. A test set of twelve CD38 crystal structures, containing crystallized biologically relevant substrates, were used to assess pose prediction. The rankings for each program based on the median RMSD between the native and predicted were Vina, AD4 > PLANTS, Gold, Glide, Molegro >

SUBMITTER: Boittier ED 

PROVIDER: S-EPMC7432575 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature