Journal of In Silico & In Vitro Pharmacology

An In Silico Approach for the Evaluation of Nutraceutical Properties of Pearl Millet as a Brain Food

Introduction: Pearl millet’s high flavonoid content has incredible anti-inflammatory and anti-oxidant properties to reduce oxidative stress and inflammation, common pathologies of Neurodegenerative Diseases (NDs). Researches have proved that MMPs, ASIC1a, AQP-4 and PKC plays major role in most NDs and their structural inhibition can provide an effective treatment.

Methods and Findings: Molecular docking study of pearl millet’s constituents (Ellagic acid, gallic acid, tryptophan, linolenic acid, quercetin, pelargonidin, vitexin, glycosylorientin and glycosylvitexxin) with MMP9, MMP2, Aquaporin4, ASIC1a, and PKC was performed using Autodock software. Quercetin showed significant inhibition of MMP9 having binding energy of -10.41 kcal/mol with 2 H-bonds, MMP2: -9.32 kcal/mol with 4 H-bonds, ASIC1a: -6.4 kcal/mol with 4H-bonds, Aquaporin 4: -7.57 kcal/mol with 3-H bonds and PKC: -6.38 kcal/mol with 1-H bonds. Inhibitory binding of MMP9, MMP2, Aquaporin4, ASIC1a and PKC with; pelargonidin formed 2, 4, 3, 1 and 2 H-bonds with binding energies of -9.3, -7.16, -10.34, -5.95 and -6.84 kcal/mol respectively; vitexin formed 4, 3, 4, 3 and 5 H-bonds with binding energies of -7.71, -8.63, -6.01, -7.07 and -4.97 kcal/mol respectively; glycosylorientin: 7, 6, 3, 2 and 3 H-bonds with binding energies of -6.15, -4.15, -3.51, -5.13 and -4.62 kcal/mol respectively and glycosylvitexin: 4, 3, 2, 3 and 1 H-bonds having binding energies of -5.51, -6.29, -5.07, -4.63 and -6.11 kcal/mol respectively.

Conclusion: Pearl millet can efficiently treat NDs through regular diet and extensive research is required to exploit its potential to develop specifically targeted drugs for specific NDs.

Author(s):

Rathore S, Verma S, Singh K and Pandey AK

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