Vibrational and electronic spectral analysis of Hepcidin-25 hormone: Perspectives for hyperinflammation diagnosis.

The hormone hepcidin-25 is a molecule that regulates iron metabolism. It is present in biofluids and it is a hyperinflammation marker for critical pathological states such as anaphylaxis, acute respiratory distress syndrome, autoimmune diseases, sepsis, and COVID-19, among others. Its fast detection and quantification are of key importance in health strategies for fatality prediction. Vibrational spectroscopy techniques such as Fourier-transform infrared (FTIR) and Raman spectroscopies are potential options for point-of-care detection of this key hormone. Here, we present FTIR and Raman experimental and spectral simulation data for hepcidin-25. Vibrational calculations were computed by static Gaussian plane-wave density functional theory (DFT) and molecular dynamics (MD) simulations. The agreement between experimental and calculated by static Gaussian plane-wave DFT calculations for hepcidin-25 in the fingerprint region enabled the assignment of all experimental observed bands. We also determined the limit of detection of hepcidin-25 in FTIR and Raman which enabled us to concluded that its hormone detection in serum using FTIR or Raman is a viable option. On the other hand for its determination in saliva, a ∼1000× enhancement is needed.