Tamarindus indica Bioactives: In Silico Molecular Mechanisms in Neurodegeneration

Abstract

Background: Neurodegenerative diseases, characterized by progressive neuronal damage, remain a significant health burden due to their multifactorial etiology involving oxidative stress, neuroinflammation, and apoptotic dysregulation. Tamarindus indica fruit pulp, traditionally celebrated for its anti-inflammatory and antioxidant properties, holds promise as a source of bioactive compounds for neuroprotection. Methods: This study employs network pharmacology and molecular docking to explore the therapeutic potential of bioactive constituents of T. indica fruit pulp against neurodegeneration. Results: Gas Chromatography-Mass Spectrometry (GC-MS) analysis identified key phytochemicals, ADME profiling indicated the pharmacokinetic viability of the identified compounds. Network pharmacology analysis mapped the interactions between these compounds and critical targets involved in neurodegenerative pathways, followed by molecular docking studies that confirmed strong binding affinities of selected bioactives to key neuroprotective targets. The results demonstrated strong stability, minimal root-mean-square deviation (RMSD), and favorable binding free energies, supporting the potential of T. indica bioactives as effective neuroprotective agents. Conclusions: While computational predictions strongly support the neurotherapeutic potential of T. indica fruit pulp extract, further in vivo and clinical studies are essential to confirm its efficacy and therapeutic applications. This research bridges traditional medicinal knowledge with modern pharmacological approaches, reinforcing the relevance of plant-based compounds in developing novel interventions for neurodegeneration.