VIBRATIONAL CALCULATIONS AND SERS-ACTIVITY PREVISION OF HORMONE HEPCIDIN
The search for fast, accessible and inexpensive way to mass-testing SARS-Cov-2 infectiouS disease COVID-19 is an essential task. The actual gold-standard for COVID-19 screening is RT- PCR. However its high false-negative rate (∝ 29%) and poor sensitivity (∝ 71%) limits the action of medical care units in special in high-morbidity cases. Since it demands complex preparing and lab-site measurements in samples it is not a point-of-care method of test. Thus, new diagnostic methods need the tailored in order to overcome the RT-PCT limitations. Evidences had been presented relating COVID-19 mortality might to viral driven hyperinflammation. In this way iron-based dosages metabolite dosages had been recommended to probe the fatality rate. The detection of hepcidin hormone available in saliva is an option to be considered and the Surface Enhanced Raman Spectroscopy (SERS) technique is an interesting possibility to address this problem. The SERS has great potential for point-of-care applications in diagnosis and screening in biofluids like saliva. Thus the present project aims calculate the Raman-active vibrational modes and electrostatic potential mesh (MEP) of hepcidin biomolecule using Density Functional (DFT) calculations and the corresponding SERS activity over Au and Boehmite Surfaces.