IR Spectra of Different O 2 -Content Hemoglobin from Computational Study: Promising Detector of Hemoglobin Variant in Medical Diagnosis

AbstractIR spectra of heme and different O2-content hemoglobin were studied by the quantum computation method at the molecule level. IR spectra of heme and different O2-content hemoglobin were quantificationally characterized from 0 to 100 THz. The IR spectra of oxy-heme and de-oxy-heme are obviously different at the frequency regions of 9.08 –9.48, 38.38–39.78, 50.46–50.82, and 89.04–91.00 THz. At 24.72 THz, there exists the absorption peak for oxy-heme, whereas there is not the absorption peak for de-oxy-heme. Whether the heme contains Fe–O–O bond or not has the great influence on its IR spectra and vibration intensities of functional groups in the mid-infrared area. The IR adsorption peak shape changes hardly for different O2-content hemoglobin. However, there exist three frequency regions corresponding to the large change of IR adsorption intensities for containing-O2 hemoglobin in comparison with de-oxy-hemoglobin, which are 11.08 –15.93, 44.70–50.22, and 88.00–96.68 THz regions, respectively. The most differential values with IR intensity of different O2-content hemoglobin all exceed 1.0  × 104 L mol−1 cm−1. With the increase of oxygen content, the absorption peak appears in the high-frequency region for the containing-O2 hemoglobin in comparison with de-oxy-hemoglobin. The more the O2-content is, the greater the absorption peak is at the high-frequency region. The IR spectra of different O2-content hemoglobin are so obviously different in ...

Source: Interdisciplinary Sciences, Computational Life Sciences - March 28, 2017 Category: Bioinformatics Source Type: research