Sodium or Not Sodium: Should Its Presence Affect the Accuracy of Pose Prediction in Docking GPCR Antagonists?

ABSTRACT: The function of the allosteric sodium ion in stabilizing the inactive form of GPCRs has been extensively described in the past decades. Its presence has been reported to be essential for the binding of antagonist molecules in the orthosteric site of these very important therapeutical targets. Among the GPCR-antagonist crystal structures available, in most cases, the sodium ion could not be experimentally resolved, obliging computational scientists using GPCRs as targets for virtual screening to ask: "Should the sodium ion affect the accuracy of pose prediction in docking GPCR antagonists?" In the present study, we examined the performance of three orthogonal docking programs in the self-docking of GPCR antagonists to try to answer this question. The results of the present work highlight th

SUBMITTER: Bassani D 

PROVIDER: S-EPMC8950631 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature