RU-486 ve Türevlerinin (Ph, KOH, NO₂, OH) Yoğunluk Durumu (DOS), UV-Görünür, NMR Spektroskopisi ve Moleküler Elektrostatik Potansiyel (MEP) Üzerine Kapsamlı Analizi ve Meme Kanseri Üzerindeki Etkileri ile İlişkisi

Year 2025, , 46 - 60, 29.04.2025

Mehmet Hanifi Kebiroglu , Fermin Ak

https://doi.org/10.53433/yyufbed.1578071

Abstract

Bu çalışmada, RU-486 (Mifepriston) ve türevleri (Ph, KOH, NO₂, OH) üzerine meme kanserine karşı potansiyel etkinliklerine odaklanılarak kapsamlı bir analiz gerçekleştirilmiştir. Analiz, Yoğunluk Durumu (DOS) optimizasyonu, UV-Görünür spektroskopisi, Nükleer Manyetik Rezonans (NMR) spektroskopisi ve Moleküler Elektrostatik Potansiyel (MEP) haritalandırmasını içermektedir. DOS aracılığıyla bu moleküllerin elektronik yapıları ve kararlılıkları incelenmiş ve farklı fonksiyonel grupların elektronik özellikler üzerindeki etkileri ortaya konmuştur. UV-Görünür spektroskopisi, fonksiyonelleştirme nedeniyle elektronik geçişlerdeki değişimlere karşılık gelen absorpsiyon maksimumlarında kaymalar belirlemiştir. NMR spektroskopisi, belirli çekirdeklerin kimyasal ortamları hakkında detaylı bilgi sağlayarak moleküler geometrinin ve elektronik dağılımın anlaşılmasına katkıda bulunmuştur. MEP analizi, moleküler yüzeylerdeki elektrostatik potansiyeli haritalandırarak elektrofilik ve nükleofilik reaktivite bölgelerini belirlemiştir. Bu analizler bir araya getirildiğinde, RU-486 ve türevlerinin elektronik özellikleri, reaktiviteleri ve meme kanseri tedavisindeki potansiyel farmasötik uygulamaları hakkındaki çalışmalar artırmıştır.

Keywords

DOS, MEP, NMR, Ru-486, UV-Vis

Comprehensive Analysis of Density of States (DOS), UV-Visible, NMR Spectroscopy, and Molecular Electrostatic Potential (MEP) of RU-486 and its Derivatives (Ph, KOH, NO₂, OH) in Relation to Their Effects on Breast Cancer

Abstract

In this study, a comprehensive analysis was conducted on RU-486 (Mifepristone) and its derivatives (Ph, KOH, NO₂, 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.

Keywords

DOS, MEP, NMR, Ru-486, UV-Vis

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