Herbal Drug Discovery and Biomarker Identification for Adolescent Parkinson’s Disease: An In Silico Molecular Docking Approach

Abstract

Parkinson’s disease (PD) is a progressive neurodegenerative disorder characterized by dopaminergic neuronal degeneration and the manifestation of motor and non-motor symptoms. Although predominantly age-associated, early-onset and adolescent Parkinson’s disease present unique therapeutic challenges due to prolonged pharmacological exposure and cumulative adverse effects of conventional dopaminergic therapies. The present study aims to explore herbal bioactive compounds as potential therapeutic candidates while simultaneously identifying protein biomarkers associated with disease onset and progression using computational approaches. Parkinson’s disease-related protein targets were identified through curated database mining (NCBI), and their structural information was retrieved for computational analysis. Selected phytochemicals with reported neuroprotective and antioxidant properties were obtained from the PubChem database. Molecular docking simulations were conducted using SwissDock to evaluate protein–ligand interactions and predict binding affinity profiles. The study framework focuses on assessing the potential of herbal compounds to modulate pathogenic protein activity implicated in dopaminergic neuronal degeneration. This in silico investigation is designed to generate a prioritized list of candidate phytochemicals and corresponding molecular targets for further validation. The computational workflow provides a systematic strategy for biomarker identification and rational herbal drug discovery in adolescent PD. The findings from this study are intended to serve as a preliminary screening platform, laying the foundation for subsequent in vitro and in vivo experimental validation to assess therapeutic efficacy and safety.