Identification of anti-Parkinson's Disease Lead Compounds from Aspergillus ochraceus Targeting Adenosin Receptors A_2A.

ABSTRACT: Two novel alkaloids compounds together with fifteen know metabolites were identified from Aspergillus ochraceus. The stereochemistry features of the new molecules were determined via HRESIMS, NMR, ECD, and XRD analyses. Amongst these, compounds two compounds exhibited potential efficacy as anti-Parkinson's disease with the EC₅₀ values of 2.30 and 2.45 μM, respectively. ADMET prediction showed that these compounds owned favorable drug-like characteristics and safe toxicity scores towards CNS drugs. Virtual screening analyses manifested that the compounds exhibited not only robust and reliable interactions to adenosine receptors A_2A , but also higher binding selectivity to A_2A receptors than to A₁ and A₃ receptors. Molecular dynamics sim

SUBMITTER: Hu L 

PROVIDER: S-EPMC8186885 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature