Discovery of Potential GPRC5D Inhibitors through Virtual Screening and Molecular Dynamics Simulations.

ABSTRACT: G protein-coupled receptor family C, group 5, member D (GPRC5D), a member of the G protein-coupled receptor (GPCR) family, has recently emerged as a promising target for immunotherapy in hematologic malignancies, particularly multiple myeloma. However, no systematic virtual screening studies have been conducted to identify small-molecule inhibitors targeting GPRC5D. To address this gap, a multistep computational screening strategy is developed that integrates Protein-Ligand Affinity prediction NETwork (PLANET), a GPU-accelerated version of AutoDock Vina (Vina-GPU), molecular mechanics/generalized born surface area (MM/GBSA), and an online tool for Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) property prediction (admetSAR 3.0), complemented by molecular dynamics (MD

SUBMITTER: Chen X 

PROVIDER: S-EPMC12680577 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature