Comprehensive Analysis of Density of States (DOS), UV-Visible, NMR Spectroscopy, and Molecular Electrostatic Potential (MEP) of RU-486 and its Derivatives (Ph, KOH, NO?, OH) in Relation to Their Effects on Breast Cancer
Küçük Resim Yok
Tarih
2025
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In this study, a comprehensive analysis was conducted on RU-486 (Mifepristone) and its derivatives (Ph, KOH, NO?, OH), focusing on their potential effectiveness against breast cancer. The analysis included Density of States (DOS) optimization, UV-Visible spectroscopy, Nuclear Magnetic Resonance (NMR) spectroscopy, and Molecular Electrostatic Potential (MEP) mapping. The electronic structures and stabilities of these molecules were examined through DOS, revealing how different functional groups influence their electronic properties. UV-Visible spectroscopy identified shifts in absorption maxima, which correspond to changes in electronic transitions due to functionalization. NMR spectroscopy provided insights into the chemical environments of specific nuclei, offering detailed information on molecular geometry and electronic distribution. MEP analysis mapped the electrostatic potential across the molecular surfaces, pinpointing regions of electrophilic and nucleophilic reactivity. Collectively, these analyses have enhanced the understanding of the electronic properties, reactivity, and potential pharmaceutical applications of RU-486 and its derivatives in breast cancer treatment.
Açıklama
Anahtar Kelimeler
MEP, NMR, DOS, UV-Vis, Ru-486
Kaynak
Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi
WoS Q Değeri
Scopus Q Değeri
Cilt
30
Sayı
1
