Investigation of electronic and spectroscopic properties of mifepristone molecule and its derivatives by quantum programming
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Abstract (EN)
Detailed molecular and atomic level properties of the biological evaluation molecule mifepristone (RU-486) were investigated by computational chemistry methods. Structural, spectroscopic properties and biological applicability were investigated for RU-486 and its hypothetical derivatives (CH2CH3, CH3, F, Ph, KOH, NO2, OH). In the spectroscopic examination, active sites of the molecule, FTIR, NMR UV-VIS spectroscopy, DOS, and Fukui functions were calculated. Finally, the effects on breast and ovarian cancer were investigated theoretically with molecular docking studies.
Author
Mehmet Hanifi Kebiroğlu
Institution
How to Cite
Mehmet Hanifi Kebiroğlu (Doctorate thesis). Investigation of electronic and spectroscopic properties of mifepristone molecule and its derivatives by quantum programming, 2023, Fırat University.
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