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

Year 2024, Volume: 28 Issue: 3, 348 - 357, 23.12.2024

Özge Bağlayan , Mustafa Kemal Karaman , Cemal Parlak , Özgür Alver

https://doi.org/10.19113/sdufenbed.1471672

Abstract

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.

Keywords

Essitalopram, İlaç-Alkol Etkileşimi, DFT, QTAIM

Ethical Statement

Bu çalışmada "Yükseköğretim Kurumları Bilimsel Araştırma ve Yayın Etiği Yönergesi" kapsamında uyulması gereken tüm kurallara uyulduğunu, "Bilimsel Araştırma ve Yayın Etiğine Aykırı Eylemler" başlığı altında belirtilen eylemlerden hiçbirinin gerçekleştirilmediğini taahhüt ederiz.

Supporting Institution

TÜBİTAK, Eskişehir Teknik Üniversitesi

Project Number

1919B012302888; 24LÖP001

Thanks

Yazarlar hesaplamalar için Ege Üniversitesi FenCluster Sistemini kullandıkları için Ege Üniversitesine teşekkür etmektedirler. Bu çalışma, Türkiye Bilimsel ve Teknolojik Araştırma Kurumu (TÜBİTAK) BİDEB 2209-A 1919B012302888 Hibesi ve 24LÖP001 Hibesi kapsamında Eskişehir Teknik Üniversitesi Bilimsel Araştırma Projeleri Komisyonu tarafından desteklenmiştir.

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

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.

Keywords

Escitalopram, Drug-Alcohol Interaction, DFT, QTAIM

Ethical Statement

In this study, we undertake that all the rules required to be followed within the scope of the "Higher Education Institutions Scientific Research and Publication Ethics Directive" are complied with, and that none of the actions stated under the heading "Actions Against Scientific Research and Publication Ethics" are not carried out.

Supporting Institution

TUBITAK, Eskişehir Technical University

Project Number

1919B012302888; 24LÖP001

Thanks

Authors acknowledge FenCluster System of Ege University for the calculations. This study was supported by the Scientific and Technological Research Council of Turkey (TUBITAK) BİDEB 2209-A Grant No 1919B012302888 and Eskişehir Technical University Scientific Research Projects Commission under grant no 24LÖP001.

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