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

Mehmet Hanifi Kebiroglu; Fermin Ak

doi:10.53433/yyufbed.1578071

EN TR

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

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

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

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Details

Primary Language

English

Subjects

Atomic, Molecular and Optical Physics (Other)

Journal Section

Research Article

Authors

Mehmet Hanifi Kebiroglu ^*
0000-0002-6764-3364
Türkiye

Fermin Ak
0000-0003-3238-4638
Türkiye

Publication Date

April 29, 2025

Submission Date

November 2, 2024

Acceptance Date

March 12, 2025

Published in Issue

Year 2025 Volume: 30 Number: 1

DOI

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

IZ

https://izlik.org/JA53XF96UE

APA

Kebiroglu, M. H., & Ak, F. (2025). 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. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 30(1), 46-60. https://doi.org/10.53433/yyufbed.1578071

AMA

1.Kebiroglu MH, Ak F. 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. YYU JINAS. 2025;30(1):46-60. doi:10.53433/yyufbed.1578071

Chicago

Kebiroglu, Mehmet Hanifi, and Fermin Ak. 2025. “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”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 30 (1): 46-60. https://doi.org/10.53433/yyufbed.1578071.

EndNote

Kebiroglu MH, Ak F (April 1, 2025) 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. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 30 1 46–60.

IEEE

[1]M. H. Kebiroglu and F. Ak, “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”, YYU JINAS, vol. 30, no. 1, pp. 46–60, Apr. 2025, doi: 10.53433/yyufbed.1578071.

ISNAD

Kebiroglu, Mehmet Hanifi - Ak, Fermin. “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”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 30/1 (April 1, 2025): 46-60. https://doi.org/10.53433/yyufbed.1578071.

JAMA

1.Kebiroglu MH, Ak F. 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. YYU JINAS. 2025;30:46–60.

MLA

Kebiroglu, Mehmet Hanifi, and Fermin Ak. “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”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol. 30, no. 1, Apr. 2025, pp. 46-60, doi:10.53433/yyufbed.1578071.

Vancouver

1.Mehmet Hanifi Kebiroglu, Fermin Ak. 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. YYU JINAS. 2025 Apr. 1;30(1):46-60. doi:10.53433/yyufbed.1578071

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