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<p>Research indicates that interleukin-10 (IL-10) regulates the immune system by binding to IL-10R1/R2 on immune cells, modulating inflammation, preventing autoimmunity, and maintaining homeostasis. Inhibition, overexpression, silencing, or low activity of IL-10 leads to autoimmune diseases and cancer. We constructed a quantum model of human IL-10 in its A and F helices using DFT. This quantum investigation allowed us to characterize and identify regions that determine IL-10 binding, in addition to the <i>HOMO–LUMO</i> and Fukui indices. We corroborated and reported on the amino acids that determine the interaction of IL-10 with its receptor, determining which changes modify its regulation. Our findings show that the A and F helices possess distinct chemical and quantum properties. Our results are useful for the study, modeling, and quantum simulation of autoimmune diseases, cancer, and the development of molecules, drugs, or peptides to improve treatments.</p> Graphical abstract <p></p>

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Quantum chemical profiling of helices A and F of IL-10 protein by DFT: Key residues for therapeutic target

  • 期刊论文

  • 发表日期：

    2026年2月4日

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  • Juan Carlos Santiago-Jiménez,
  • Gabriel Ramírez-Damaso,
  • Fray de Landa Castillo-Alvarado

摘要

Research indicates that interleukin-10 (IL-10) regulates the immune system by binding to IL-10R1/R2 on immune cells, modulating inflammation, preventing autoimmunity, and maintaining homeostasis. Inhibition, overexpression, silencing, or low activity of IL-10 leads to autoimmune diseases and cancer. We constructed a quantum model of human IL-10 in its A and F helices using DFT. This quantum investigation allowed us to characterize and identify regions that determine IL-10 binding, in addition to the HOMO–LUMO and Fukui indices. We corroborated and reported on the amino acids that determine the interaction of IL-10 with its receptor, determining which changes modify its regulation. Our findings show that the A and F helices possess distinct chemical and quantum properties. Our results are useful for the study, modeling, and quantum simulation of autoimmune diseases, cancer, and the development of molecules, drugs, or peptides to improve treatments.

Graphical abstract