Molecular Dynamics (MD) Simulations Provide Insights into the Activation Mechanisms of 5-HT_2A Receptors.

ABSTRACT: Recent breakthroughs in the determination of atomic resolution 3-D cryo-electron microscopy structures of membrane proteins present an unprecedented opportunity for drug discovery. Structure-based drug discovery utilizing in silico methods enables the study of dynamic connectivity of stable conformations induced by the drug in achieving its effect. With the ever-expanding computational power, simulations of this type reveal protein dynamics in the nano-, micro-, and even millisecond time scales. In the present study, aiming to characterize the protein dynamics of the 5HT_2A receptor stimulated by ligands (agonist/antagonist), we performed 1 µs MD simulations on 5HT_2A/DOI (agonist), 5HT_2A/GSK215083 (antagonist), and 5HT_2A (APO, no ligand) systems.

SUBMITTER: Cui M 

PROVIDER: S-EPMC11510212 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature