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Journals / Mugla Journal of Science and Technology / 2024 / Volume: 10 Issue: 2

IN SILICO AND DFT ANALYSIS OF A NEW MESO-SUBSTITUTED PORPHYRIN DERIVATIVE

YENİ BİR MESO-SUBSTİTÜE PORFİRİN TÜREVİNİN İN SİLİKO VE DFT ANALİZİ

Sümeyye Yaralı(MUĞLA SITKI KOÇMAN ÜNİVERSİTESİ)0009-0007-8709-882X
Özgül Hakli Tutuş(Muğla Sıtkı Koçman Üniversitesi)0000-0001-9316-2444
Onur Genç(AYDIN ADNAN MENDERES ÜNİVERSİTESİ)0000-0002-9061-7519
Şerife Gökçe Çalışkan(AYDIN ADNAN MENDERES ÜNİVERSİTESİ)0000-0001-5421-3472
Nursabah Sarıkavaklı(AYDIN ADNAN MENDERES ÜNİVERSİTESİ)0000-0002-9359-7672
Pages
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Publication Date
2024-12-31
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

These computational insights provide a deeper understanding of the electronic characteristics and reactivity of the synthesized compound, highlighting its potential for further development as a cancer therapeutic agent.

📌 3 Key Takeaways

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Objective & Hypothesis:In this study, we synthesized and characterized a novel unsymmetrical meso-aryl substituted porphyrin derivative.
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Key Findings & Data:Comprehensive structural elucidation was achieved using a suite of spectroscopic techniques, including 1H and 13C Nuclear Magnetic Resonance (NMR), Fourier-Transform Infrared (FT-IR) spectroscopy, and Ultraviolet-Visible (UV-Vis) spectroscopy.
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Conclusion & Impact:These computational insights provide a deeper understanding of the electronic characteristics and reactivity of the synthesized compound, highlighting its potential for further development as a cancer therapeutic agent.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Porphyrin · DFT analysis · Molecular docking

Abstract

In this study, we synthesized and characterized a novel unsymmetrical meso-aryl substituted porphyrin derivative. Comprehensive structural elucidation was achieved using a suite of spectroscopic techniques, including 1H and 13C Nuclear Magnetic Resonance (NMR), Fourier-Transform Infrared (FT-IR) spectroscopy, and Ultraviolet-Visible (UV-Vis) spectroscopy. To further investigate the compound's potential therapeutic applications, in silico studies were performed, focusing on its interactions with breast cancer-associated target receptors, specifically the epidermal growth factor receptor (EGFR) and insulin-like growth factor receptor (IGFR), through molecular docking simulations. Additionally, bioactivity properties were evaluated via absorption, distribution, metabolism, and excretion (ADME) analysis. Complementary to the experimental work, Density Functional Theory (DFT) calculations at the B3LYP/6-311G+(d,p) level were conducted to optimize the molecular structure and determine key quantum chemical parameters, such as the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) distributions. These computational insights provide a deeper understanding of the electronic characteristics and reactivity of the synthesized compound, highlighting its potential for further development as a cancer therapeutic agent.

Özet

Bu çalışmada, yeni bir asimetrik meso-aril substitüe porfirin türevi sentezlenmiş ve karakterize edilmiştir. Yapısal özellikler, 1H ve 13C Nükleer Manyetik Rezonans (NMR), Fourier Dönüşümlü Kızılötesi (FT-IR) spektroskopisi ve Ultraviyole-Görünür (UV-Vis) spektroskopisi dahil olmak üzere bir dizi spektroskopik teknik kullanılarak kapsamlı bir şekilde ortaya konmuştur. Bileşiğin potansiyel terapötik uygulamalarını araştırmak amacıyla, meme kanseri ile ilişkili hedef reseptörler olan epidermal büyüme faktörü reseptörü (EGFR) ve insülin benzeri büyüme faktörü reseptörü (IGFR) ile etkileşimlerini incelemek için moleküler yerleştirme simülasyonları kullanılarak in silico çalışmalar gerçekleştirilmiştir. Ayrıca, bileşiğin biyolojik aktivite özellikleri absorpsiyon, dağılım, metabolizma ve atılım (ADME) analizi ile değerlendirilmiştir. Deneysel çalışmalara ek olarak, B3LYP/6-311G+(d,p) seviyesinde Yoğunluk Fonksiyonel Teorisi (DFT) hesaplamaları gerçekleştirilmiş ve moleküler yapının optimize edilmesi ve en yüksek dolu moleküler orbital (HOMO) ile en düşük boş moleküler orbital (LUMO) dağılımları gibi temel kuantum kimyasal parametrelerin belirlenmesi sağlanmıştır. Bu hesaplamalı veriler, sentezlenen bileşiğin elektronik özelliklerini ve reaktivitesini daha iyi anlamamıza katkıda bulunarak, kanser terapötik ajanı olarak geliştirilmesi için potansiyelini vurgulamaktadır.

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Cite This Article

Yaralı, S., Tutuş, Ö. H., Genç, O., Çalışkan, Ş. G., Sarıkavaklı, N. (2024). IN SILICO AND DFT ANALYSIS OF A NEW MESO-SUBSTITUTED PORPHYRIN DERIVATIVE. Mugla Journal of Science and Technology, Volume: 10 Issue: 2. https://doi.org/10.22531/muglajsci.1551084

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