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2000
Volume 21, Issue 8
  • ISSN: 1573-4099
  • E-ISSN: 1875-6697
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Abstract

Background

The prevalence of nonalcoholic fatty liver disease (NAFLD) is increasing globally, impacting individuals in Western nations and rapid growing in Asian countries due to sedentary lifestyles; thus, NAFLD has emerged as a significant worldwide health concern. Presently, lifestyle changes represent the primary approach to managing NAFLD.

Methods

This research aimed to identify the potential drug targets for treating NAFLD through comprehensive computational analysis. These include the prediction of the three-dimensional structure of the protein, the prediction of inhibitors by PubChem and ZINC, molecular docking by Autodcok, pharmacophore modeling, molecular dynamics simulation by the OPLS_2005 force field, and the orthorhombic box solvent model Intermolecular Interaction Potential 3 Points Transferable to the selected compound. The toxicity of the lead compounds was analyzed through AdmetSAR software.

Results

The protein associated with the PNPLA3 gene, whose overall three-dimensional structure was 95% accurate, were retrieved following inhibitor selection PubChem and ZINC. Among the selected inhibitors and docked compounds with ID 10033935 (ellagitannin) showed a minimum E-Score of -17.266. In docking and pharmacophore modeling the compound ellagitannin shows promise as a potential drug candidate. Moreover, the molecular dynamics and structural stability of the protein-ligand complex were evaluated with several metrics such as as root mean square fluctuation and root mean square deviation and resulted in the stability not only of PNPLA3-10033935 (ellagitannin) but also of compound PNPLA3-71448940 and PNPLA3-5748394 complexed proteins at 400 ns with very slight variation.

Conclusion

Overall, ellagitannin was identified as the best druggable target with the best therapeutics profile. The findings of our study can pave the way for the development of a new drug against NALFD.

© 2025 The Author(s). Published by Bentham Science Publishers.
This is an open access article published under CC BY 4.0 https://creativecommons.org/licenses/by/4.0/legalcode
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Decoding the Knacks of Ellagitannin Lead Compounds to Treat Nonalcoholic Fatty Liver Disease using Computer-aided Drug Designing
Curr. Computeraided Drug Des. 21, 1108 (2025); https://doi.org/10.2174/0115734099325555240927054614
/content/journals/cad/10.2174/0115734099325555240927054614
/content/journals/cad/10.2174/0115734099325555240927054614
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  • Article Type:     Research Article
Keyword(s): computational analysis; drug designing; dynamics simulations; molecular modeling; Non-alcoholic fatty liver disease; virtual screening

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