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Natural Fatty Acids as Dual ACE2-Inflammatory Modulators: Integrated Computational Framework for Pandemic

William D Lituma-González1, Santiago Ballaz2, Tanishque Verma1

  • 1Siddha Vetha Multiversity, 211 Warren St., Newark, NJ 07103, USA.

International Journal of Molecular Sciences
|January 10, 2026
PubMed
Summary
This summary is machine-generated.

Natural fatty acids show promise as dual antivirals by blocking viral entry and reducing inflammation. This study computationally identifies unsaturated fatty acids as superior candidates for pandemic preparedness.

Keywords:
ACE2 allosteric modulationcomputational drug discoverymolecular dynamics simulationsnatural fatty acidspandemic preparedness

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Area of Science:

  • Computational chemistry and drug discovery
  • Virology and immunology
  • Natural product chemistry

Background:

  • COVID-19 pandemic revealed limitations of single-target antivirals.
  • Need for multi-mechanism therapeutics against emerging viral threats.
  • Natural fatty acids offer potential dual action against viral entry and inflammation.

Purpose of the Study:

  • Evaluate natural fatty acids as dual Angiotensin Converting Enzyme 2 (ACE2) modulators.
  • Identify compounds that disrupt SARS-CoV-2 entry and suppress host inflammation.
  • Utilize an integrated computational framework for systematic evaluation.

Main Methods:

  • Molecular docking across eight ACE2 regions.
  • 100 ns molecular dynamics simulations and MM/PBSA free energy calculations.
  • Multivariate statistical analysis (PCA/LDA) and ADMET profiling.

Main Results:

  • Unsaturated fatty acids exhibited superior binding affinities compared to saturated analogs.
  • Arachidonic acid showed optimal docking affinity; oleic acid ranked highest in predicted binding.
  • Van der Waals interactions were primary binding drivers, with hydrogen bonds as anchors.
  • Favorable ADMET profiles predicted, with ω-3 fatty acids showing minimal toxicity.

Conclusions:

  • Natural fatty acids are promising candidates for next-generation pandemic preparedness.
  • Computational framework provides a method for prioritizing fatty acids for experimental validation.
  • Identified anti-inflammatory mechanisms include eicosanoid pathway modulation and kinase inhibition.