Multitargeted Molecular Docking and ADMET Profiling of Potent Bioactive Compounds from Atropa acuminata for Parkinson’s disease Treatment

Abstract

Atropa acuminata plant has excellent potential for the treatment of several brain disorders.
Phytochemical compounds in this plant act as antioxidants, preserving synaptic plasticity and
preventing neuronal degeneration. The neurodegenerative condition Parkinson's disease has emerged
as one of the most significant health concerns of the twenty-first century. A detailed in silico molecular
docking study was carried out to assess the neuroprotective effects of Atropa acuminata compounds
against three potential targets of PD, including monoamine oxidase B (MAO-B), adenosine A2A
receptor (AA2AR), and dopamine D2 receptor (D2R). Physicochemical and pharmacokinetic
properties were also investigated. In this docking study, the Atropa acuminata compounds
Belladonnine and Apoatropin showed a superior docking score with target proteins of -9.5 kcal/mol
and -9.1 kcal/mol for MAO-B, -8 kcal/mol and -6.7 kcal/mol for AA2AR, and -8.5 kcal/mol and -6.7
kcal/mol for D2R. On the basis of the reference drug, they showed good docking scores. Furthermore,
it is crucial to carry out in vitro and in vivo investigations to enhance the potency of Atropa acuminata
components and understand the processes underlying the suppression of Parkinson's disease-related
enzymes.