In Silico Investigation of Mineralocorticoid Receptor Antagonists: Insights into Binding Mechanisms and Structural Dynamics.

ABSTRACT: The mineralocorticoid receptor (MR) is a steroid hormone receptor that plays a key role in regulating sodium and water homeostasis and blood pressure. MR antagonists are a guideline recommended for therapy for the treatment of hypertension and cardiovascular disease but can cause hyperkalaemia. Modelling was performed for binding of the endogenous ligands aldosterone and cortisol and MR antagonist spironolactone to the ligand binding domain (LBD) of the MR. A molecular docking screen of compounds that were structurally similar to known antagonists was performed, leading to the identification of two novel compounds, C79 and E67. Molecular dynamics (MD) assessed the dynamic interactions with C79, E76, endogenous ligands, and spironolactone with the MR ligand binding domain (LBD). Analysis of

SUBMITTER: Liang JJ 

PROVIDER: S-EPMC11944687 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature