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<p>Alzheimer’s is a fatal dementia caused by insufficient neurotransmitter levels due to cholinesterase, which hydrolyzes acetylcholine, indicating that cholinesterase inhibitors are effective treatments. Fermented foods have bioactive compounds produced during fermentation. Rabadi, traditional north-western beverage produced by the cereals fermenting with buttermilk, was analyzed for in-silico investigation. This study involves the analysis of methanolic extract by LC-MS and in-silico studies such as molecular docking, ADMET profiling and pharmacokinetics. The LC-MS analysis of the methanolic extract of the beverage showed the presence of 108 bioactive compounds. The 23 compounds occupying over 1% of the area, with choline (15.27%) exhibiting the largest percentage of relative area. The in-silico investigation showed that 21 compounds were orally active. The present study identified the biological target for 10 highly abundant and orally active compounds (“Phenacetin, Louisianin B, (-)-Salsoline, Asenjonamide C, 3_4-Dihydroxy-L-phenylalanine(L-Dopa), Antrodin D, 4-{[3-(Diethylamino) propyl] amino}-4 oxobut-2-enoic acid, 1-(4-Methylphenyl) pyrrolidine-2,5-dione, Indole-3-ethanol and 3-(2,6 Dioxocyclohexyl)propanenitrile”). From the 21 orally active compounds, three compounds [Antrodin D, 1-(4-Methylphenyl) pyrrolidine-2,5-dione, Indole-3-ethanol] were suitable inhibitors for two digestive enzymes i.e., recombinant human acetylcholinesterase and human lysosomal acid-alpha-glucosidase. The ADMET profiling of these compounds predicted no adverse effect. Moreover, the consumption of pearl millet based rabadi beverage inhibited both digestive enzymes, which predicted some health benefits to related disorders.</p> Graphical Abstract <p></p>

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Chemoinformatic study to decipher the anticancer and neuroprotective activity of pearl millet based rabadi beverage

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年3月6日

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  • Neeru,
  • Adarsh Kumar Shukla,
  • Tejpal Dhewa,
  • Ashwani Kumar

摘要

Alzheimer’s is a fatal dementia caused by insufficient neurotransmitter levels due to cholinesterase, which hydrolyzes acetylcholine, indicating that cholinesterase inhibitors are effective treatments. Fermented foods have bioactive compounds produced during fermentation. Rabadi, traditional north-western beverage produced by the cereals fermenting with buttermilk, was analyzed for in-silico investigation. This study involves the analysis of methanolic extract by LC-MS and in-silico studies such as molecular docking, ADMET profiling and pharmacokinetics. The LC-MS analysis of the methanolic extract of the beverage showed the presence of 108 bioactive compounds. The 23 compounds occupying over 1% of the area, with choline (15.27%) exhibiting the largest percentage of relative area. The in-silico investigation showed that 21 compounds were orally active. The present study identified the biological target for 10 highly abundant and orally active compounds (“Phenacetin, Louisianin B, (-)-Salsoline, Asenjonamide C, 3_4-Dihydroxy-L-phenylalanine(L-Dopa), Antrodin D, 4-{[3-(Diethylamino) propyl] amino}-4 oxobut-2-enoic acid, 1-(4-Methylphenyl) pyrrolidine-2,5-dione, Indole-3-ethanol and 3-(2,6 Dioxocyclohexyl)propanenitrile”). From the 21 orally active compounds, three compounds [Antrodin D, 1-(4-Methylphenyl) pyrrolidine-2,5-dione, Indole-3-ethanol] were suitable inhibitors for two digestive enzymes i.e., recombinant human acetylcholinesterase and human lysosomal acid-alpha-glucosidase. The ADMET profiling of these compounds predicted no adverse effect. Moreover, the consumption of pearl millet based rabadi beverage inhibited both digestive enzymes, which predicted some health benefits to related disorders.

Graphical Abstract