Identification of Bioactive Phytoconstituents from the Plants as Management of Neuropathic Pain: An in silico Approach

Background

Neuropathic pain affects approximately 7-8% of the global population and up to 24% in certain regions of India, posing significant challenges in management due to its complex etiology and severe symptoms. Conventional treatments often offer limited relief and are associated with adverse effects, underscoring the need for alternative therapeutic options.

Materials and Methods

This study explored the potential of natural compounds, including grapes, pomegranates, saffron, amla, and black seeds, in managing neuropathic pain. We selected these botanicals because of their rich phytoconstituent profiles, which are known for their anti-inflammatory and neuroprotective properties. Molecular docking studies examined the ability of 30 natural compounds to attach to important receptors involved in neuropathic pain: IL-6, IL-1β, TNF-α, PPAR-γ, and CCL2. We conducted drug-likeness screening using Swiss ADME to evaluate oral bioavailability.

Results

The results showed that punicalagin-β from pomegranate had the strongest binding energy values of -9.3 kcal/mol, -11.9 kcal/mol, and -10.9 kcal/mol with IL-6, TNF-α, and PPAR-γ, respectively. Other compounds, such as resveratrol from grapes and crocin from saffron, also strongly influence inflammation and aid nerve healing. Drug-likeness screening confirmed that 13 of the 26 phytoconstituents complied with Lipinski's Rule of Five, indicating excellent oral bioavailability.

Conclusion

This study demonstrates the therapeutic value of these natural compounds in providing a wide-ranging strategy for neuropathic pain management by attenuating inflammation and enhancing neuroprotection. These findings pave the way for the development of effective, natural, multi-target therapies for neuropathic pain, offering a promising alternative to conventional treatments.