Ru-486 ve Türevlerinin Optimize Edilmiş Durum Yoğunluğu (DOS) Analizi, UV-Görünür Bölge Spektroskopisi, NMR Spektroskopisi ve Moleküler Elektrostatik Potansiyel (MEP) Haritalaması Üzerine İnceleme

Year 2025, Volume: 25 Issue: 6, 1279 - 1290

Mehmet Hanifi Kebiroglu , Fermin Ak

Abstract

Misoprostol ile birlikte kullanıldığında, Ru-486 (Mifepriston) erken gebelik kaybının (EGK) yönetiminde son derece etkili ve invaziv olmayan bir seçenek sunarak cerrahi müdahalelere uygun bir alternatif sağlar. Bu çalışmada, Ru-486 molekülü ve türevlerinin (CH2CH3, CH3, F) yapısal ve spektroskopik özelliklerini hesaplamak için kuantum hesaplamalı kimya yöntemleri kullanılmıştır. Molekül, B3LYP/6-31G baz seti ile Yoğunluk Fonksiyonel Teorisi (DFT/B3LYP) kullanılarak optimize edilmiştir. Durum Yoğunluğu (DOS) Analizi, UV-Görünür Bölge Spektroskopisi, NMR Spektroskopisi ve Moleküler Elektrostatik Potansiyel (MEP) Haritalaması incelenmiştir. Ayrıca, karakterizasyon yöntemlerinin temel teorisi üzerine bir tartışma da dahil edilmiştir.

Keywords

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

Investigation of Optimized Density of States (DOS) Analysis, UV-Visible Spectroscopy, NMR Spectroscopy, and Molecular Electrostatic Potential (MEP) Mapping of Ru-486 and Its Derivatives

Abstract

When used in combination with misoprostol, RU-486 (Mifepristone) offers a highly effective and non-invasive option for managing early pregnancy loss (EPL), providing a suitable alternative to surgical interventions. In this study, quantum computational chemistry methods were employed to calculate the structural and spectroscopic properties of the Ru-486 molecule and its derivatives (CH2CH3, CH3, F). The molecule was optimized using Density Functional Theory (DFT/B3LYP) with the B3LYP/6-31G basis set. Density of States (DOS) Analysis, UV-Visible Spectroscopy, NMR Spectroscopy, and Molecular Electrostatic Potential (MEP) Mapping were investigated. Additionally, a discussion of the basic theory behind the characterization methods is included.

Keywords

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

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