Phytochemical-based Neuroprotection and In-silico Docking-driven Identification of Active Natural Compounds to Combat...

Area of Science:

• Pharmacology
• Neuroscience
• Computational Chemistry

Background:

• Neuropathic pain affects 10% of the global population, stemming from somatosensory system dysfunction.
• Current treatments offer symptomatic relief but are associated with significant side effects.
• Phytochemicals are emerging as neuroprotective agents with potential for safer, multi-target therapeutic strategies.

Purpose of the Study:

• To screen phytochemicals for neuroprotective potential against neuropathic pain using in silico methods.
• To identify specific plant-derived compounds that interact with key molecular targets involved in neuropathic pain.
• To evaluate the therapeutic potential of these compounds for developing novel neuropathy treatments.

Main Methods:

• Conducted a comprehensive literature review (2000-2022) of studies on medicinal plants and phytochemicals.
• Utilized in silico (computational) screening, specifically structure-based molecular docking, against neuropathy-related targets.
• Correlated docking results with in vitro and in vivo experimental data on neuroprotection.

Main Results:

• Phytochemicals exhibit multi-target neuroprotective effects, including antioxidant, anti-inflammatory, and neuromodulatory activities.
• Molecular docking revealed strong binding affinities for several compounds: icariin (NMDA receptors), aegeline (MAO-A/B), and zerumbone (CB1/CB2 receptors).
• Other compounds like chlorogenic acid, myricetin, rutin, and piperine also showed significant interactions with pain-related targets.

Conclusions:

• Icariin, aegeline, and zerumbone are identified as promising lead molecules due to their predicted interactions with NMDA, MAO, and CB receptors.
• Phytochemicals represent a viable therapeutic avenue for managing neuropathy, offering a promising alternative to conventional treatments.
• Combining molecular docking with experimental studies is an effective strategy for discovering natural compounds for neuropathy treatment, supporting their advancement as drug candidates.