L-DOPA and Droxidopa: From Force Field Development to Molecular Docking into Human β₂-Adrenergic Receptor.

ABSTRACT: The increasing interest in the molecular mechanism of the binding of different agonists and antagonists to β₂-adrenergic receptor (β₂AR) inactive and active states has led us to investigate protein-ligand interactions using molecular docking calculations. To perform this study, the 3.2 Å X-ray crystal structure of the active conformation of human β₂AR in the complex with the endogenous agonist adrenaline has been used as a template for investigating the binding of two exogenous catecholamines to this adrenergic receptor. Here, we show the derivation of L-DOPA and Droxidopa OPLS all atom (AA) force field (FF) parameters via quantum mechanical (QM) calculations, molecular dynamics (MD) simulations in aqueous solutions of the two catecholamines and the molecul

SUBMITTER: Catte A 

PROVIDER: S-EPMC9501711 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature