IR Spectra of Different O2-Content Hemoglobin from Computational Study: Promising Detector of Hemoglobin Variant in Medical Diagnosis
| Autor: | Tu-Nan Chen, En-Ren Wang, Su-Qin Zhou, Guang-Fu Ji |
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| Rok vydání: | 2017 |
| Předmět: |
0301 basic medicine
Chemistry Detector Analytical chemistry Hemoglobin variants Infrared spectroscopy Health Informatics 010402 general chemistry 01 natural sciences General Biochemistry Genetics and Molecular Biology 0104 chemical sciences Computer Science Applications 03 medical and health sciences chemistry.chemical_compound 030104 developmental biology Nuclear magnetic resonance Adsorption Molecule Hemoglobin Absorption (chemistry) Heme |
| Zdroj: | Interdisciplinary Sciences: Computational Life Sciences. 9:322-331 |
| ISSN: | 1867-1462 1913-2751 |
| Popis: | IR 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 the mid-infrared region that it is very easy to distinguish the hemoglobin variant by means of IR spectra detector. IR spectra of hemoglobin from quantum computation can provide scientific basis and specific identification of hemoglobin variant resulting from different O2 contents in medical diagnosis. |
| Databáze: | OpenAIRE |
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