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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
Summary
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.
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.
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