In Silico Neuroprotective Effects of Specific Rheum palmatum Metabolites on Parkinson's Disease Targets.

ABSTRACT: Parkinson's disease (PD) is one of the large-scale health issues detrimental to human quality of life, and current treatments are only focused on neuroprotection and easing symptoms. This study evaluated in silico binding activity and estimated the stability of major metabolites in the roots of R. palmatum (RP) with main protein targets in Parkinson's disease and their ADMET properties. The major metabolites of RP were subjected to molecular docking and QSAR with α-synuclein, monoamine oxidase isoform B, catechol o-methyltransferase, and A_2A adenosine receptor. From this, emodin had the greatest binding activity with Parkinson's disease targets. The chemical stability of the selected compounds was estimated using density functional theory analyses. The docked compo

SUBMITTER: Garcia PJB 

PROVIDER: S-EPMC10530814 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature