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Introduction <p>Amyotrophic lateral sclerosis is a complex neurodegenerative disorder characterized by the gradual loss of motor neurons. This loss is associated with mechanisms including oxidative stress, excitotoxicity, mitochondrial impairment, and neuroinflammation. Dietary polyphenols, notably anthocyanins such as cyanidin, peonidin, petunidin, pelargonidin, delphinidin, and malvidin, have garnered attention for their potent antioxidant and anti-inflammatory properties, which could counteract ALS patho-mechanisms. The present work investigates the anti-ALS potential of six anthocyanins for the inhibition of chitinase receptors.</p> Methods <p>The physicochemical, pharmacokinetic parameters, toxicity risk, and drug-likeness of the selected six anthocyanins were predicted using the SwissADME &amp; OSIRIS property explorer web tool. All anthocyanins were subsequently selected for docking studies on human Chitotriosidase-1, Chitinase-3-like protein 1 (CHI3L1), and Chitinase-3-like protein 2 (CHI3L2) proteins using AutoDock 1.5.6 software.</p> Results <p>With a binding energy of -7.80&#xa0;kcal/mol, petunidin was determined to have the most potential as a CHIT1 inhibitor. Malvidin was the most effective anthocyanin against CHI3L1, exhibiting a binding energy of -10.88&#xa0;kcal/mol. Cyanidin showed notable interaction with CHI3L2, displaying a binding energy of -9.55&#xa0;kcal/mol, which indicates its potential efficacy as an inhibitor. Notably, these compounds showed binding energies comparable to, or in some cases more favorable than, the reference drug Celecoxib, based on in-silico analysis. These results identify them as top computational candidates that warrant further experimental validation.</p> Conclusion <p>Therefore, the anthocyanins petunidin, malvidin, and cyanidin could serve as promising lead compounds for structure-based design in developing novel and potent anti-neuroinflammatory agents.</p> Graphical Abstract <p></p>

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Anthocyanin derived chitinase ınhibitors for neuroinflammatory modulation in ALS therapy

  • 期刊论文

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  • 发表日期：

    2025年12月29日

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  • Sittarthan V,
  • Jayaraman R,
  • Boopathi G,
  • Denesh V,
  • Aravindhan R

摘要

Introduction

Amyotrophic lateral sclerosis is a complex neurodegenerative disorder characterized by the gradual loss of motor neurons. This loss is associated with mechanisms including oxidative stress, excitotoxicity, mitochondrial impairment, and neuroinflammation. Dietary polyphenols, notably anthocyanins such as cyanidin, peonidin, petunidin, pelargonidin, delphinidin, and malvidin, have garnered attention for their potent antioxidant and anti-inflammatory properties, which could counteract ALS patho-mechanisms. The present work investigates the anti-ALS potential of six anthocyanins for the inhibition of chitinase receptors.

Methods

The physicochemical, pharmacokinetic parameters, toxicity risk, and drug-likeness of the selected six anthocyanins were predicted using the SwissADME & OSIRIS property explorer web tool. All anthocyanins were subsequently selected for docking studies on human Chitotriosidase-1, Chitinase-3-like protein 1 (CHI3L1), and Chitinase-3-like protein 2 (CHI3L2) proteins using AutoDock 1.5.6 software.

Results

With a binding energy of -7.80 kcal/mol, petunidin was determined to have the most potential as a CHIT1 inhibitor. Malvidin was the most effective anthocyanin against CHI3L1, exhibiting a binding energy of -10.88 kcal/mol. Cyanidin showed notable interaction with CHI3L2, displaying a binding energy of -9.55 kcal/mol, which indicates its potential efficacy as an inhibitor. Notably, these compounds showed binding energies comparable to, or in some cases more favorable than, the reference drug Celecoxib, based on in-silico analysis. These results identify them as top computational candidates that warrant further experimental validation.

Conclusion

Therefore, the anthocyanins petunidin, malvidin, and cyanidin could serve as promising lead compounds for structure-based design in developing novel and potent anti-neuroinflammatory agents.

Graphical Abstract