دورية أكاديمية
Exploring the photophysical properties of flavone-based dyes as an anti-angiogenic agent and with fluorescence emission in the near-infrared (NIR) region: a TD-DFT study.
العنوان: | Exploring the photophysical properties of flavone-based dyes as an anti-angiogenic agent and with fluorescence emission in the near-infrared (NIR) region: a TD-DFT study. |
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المؤلفون: | Roohi, H., Pourghasem, V. |
المصدر: | Molecular Physics; Sep2024, Vol. 122 Issue 18, p1-21, 21p |
مصطلحات موضوعية: | NERVE growth factor, BRAIN-derived neurotrophic factor, ELECTRON density, ACTIVATION energy, FLUORESCENT probes |
مستخلص: | In this work, photophysical properties of the flavone-based dyes APG, BCN, CYS, LUT, and OX-A were investigated using TD-DFT calculations at PBE0/6-311++G (d,p) level in the gas phase and solvent media. The structural parameters, absorption and emission spectra, potential energy curves, natural charges, electron density properties, reduced density gradient, and protein–ligand docking properties were calculated. In the S |
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قاعدة البيانات: | Complementary Index |
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