Phytochemical Investigation, Biological targets, Molecular docking and ADMET prediction tools of Curcumin and Thymoquinone: A comparative study

Abstract

Parkinson's disease (PD) is a neurodegenerative disorder marked by the progressive loss of dopaminergic neurons in the substantia nigra, leading to motor dysfunctions. Despite advances in symptomatic treatments, there remains an unmet need for neuroprotective therapies that can slow or stop disease progression. Curcumin, a polyphenolic compound from Curcuma longa, and Thymoquinone, derived from Nigella sativa, have emerged as potential candidates for neuroprotection due to their antioxidant and anti-inflammatory properties. This study investigates the anti-Parkinson potential of Curcumin and Thymoquinone using both in vitro and in vivo models. To predict the binding interactions between the phytochemicals and the target proteins, several molecular docking software tools were employed. The biological targets for this study include proteins related to Parkinson’s disease, such as α-synuclein and dopamine receptors. Swiss ADME was utilized to predict the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profiles of the phytochemicals. This tool helps in evaluating the pharmacokinetic properties of the compounds and their potential for drug development. Additionally, UV-Vis and FTIR spectroscopy were employed to characterize the chemical properties of the compounds. The findings reveal significant neuroprotective effects of Curcumin and Thymoquinone, suggesting their potential as therapeutic agents for PD.