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Journals / Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2024 / Cilt: 28 Sayı: 3

When Escitalopram is Surrounded by Ethanol: A DFT and QTAIM Approach to Analyze The Drug and The Alcohol Interactions and It’s Possible Outcomes

Essitalopram Ethanol ile Çevrelendiğinde: İlaç ve Alkolün Etkileşimlerini ve Olası Sonuçlarını Analiz Etmek için QTAIM ve DFT Yaklaşımı

Özge Bağlayan(Eskişehir Teknik Üniversitesi)0000-0002-0753-0325
Mustafa Kemal Karaman(ESKISEHIR TECHNICAL UNIVERSİTY, FACULTY OF SCIENCE)0009-0009-5028-560X
Cemal Parlak(EGE UNIVERSITY, FACULTY OF SCIENCE)0000-0002-6115-6098
Özgür Alver(ESKISEHIR TECHNICAL UNIVERSİTY, FACULTY OF SCIENCE)0000-0003-0647-4242
Pages
348–357
Publication Date
2024-12-23
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AI Summary & Key Takeaways

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

According to the results it was observed that the escitalopram under attack by ethanol shows quite different chemical properties which must be taken into account when used together with alcohol.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In the scope of this work the antidepressant escitalopram was surrounded by ethanol commonly referred as alcohol step by step and the possible results of this invasion on escitalopram drug molecule were examined principally by density functional theory methods.
📊
Key Findings & Data:Also for analyzing hydrogen bonding interactons, quantum theory of atoms in molecules was used.
💡
Conclusion & Impact:According to the results it was observed that the escitalopram under attack by ethanol shows quite different chemical properties which must be taken into account when used together with alcohol.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:Essitalopram · İlaç-Alkol Etkileşimi · DFT

Abstract

In the scope of this work the antidepressant escitalopram was surrounded by ethanol commonly referred as alcohol step by step and the possible results of this invasion on escitalopram drug molecule were examined principally by density functional theory methods. Also for analyzing hydrogen bonding interactons, quantum theory of atoms in molecules was used. In this method, the nature of interaction is classified whether it is covalent, partially covalent or noncovalent. According to the results it was observed that the escitalopram under attack by ethanol shows quite different chemical properties which must be taken into account when used together with alcohol.

Özet

Bu çalışma kapsamında antidepresan essitalopram, yaygın olarak alkol olarak adlandırılan etanol ile adım adım çevrelendi ve bu çevrelemenin essitalopram ilaç molekülü üzerindeki olası sonuçları yoğunluk fonksiyonel teorisi ile incelendi. Ayrıca hidrojen bağı etkileşimlerini analiz etmek için moleküllerdeki atomların kuantum teorisi kullanılmıştır. Bu yöntemde, etkileşimin doğası kovalent, kısmi kovalent veya kovalent olmayan olarak sınıflandırılır. Elde edilen sonuçlara göre etanol ile çevrelenen essitalopramın, alkolle birlikte kullanıldığında dikkate alınması gereken oldukça farklı kimyasal özellikler gösterdiği gözlemlendi.

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Cite This Article

Bağlayan, Ö., Karaman, M. K., Parlak, C., Alver, Ö. (2024). When Escitalopram is Surrounded by Ethanol: A DFT and QTAIM Approach to Analyze The Drug and The Alcohol Interactions and It’s Possible Outcomes. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 28 Sayı: 3, 348–357. https://doi.org/10.19113/sdufenbed.1471672

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