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

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

Makale detayları

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

Yazarlar:

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

Yayıncı:

Süleyman Demirel University

Ana Başlıklar:

Karmaşık Fiziksel Sistemler

Dergi:

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.28 Issue 3, pp.348-357

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001332863

pISSN:

1308-6529

Anahtar kelimeler:

Özet:

 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.

 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.

 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.

 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.

Makale detayları

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

Yazarlar:

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

Yayıncı:

Süleyman Demirel University

Ana Başlıklar:

Karmaşık Fiziksel Sistemler

Dergi:

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.28 Issue 3, pp.348-357

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001332863

pISSN:

1308-6529

Escitalopram

Drug-Alcohol Interaction

DFT

QTAIMEssitalopram

İlaç-Alkol Etkileşimi

DFT

QTAIM

Sayı

Makale detayları

Yazarlar: Özge Bağlayan | Mustafa Kemal Karaman | Cemal Parlak | Özgür Alver

Yayıncı: Süleyman Demirel University

Ana Başlıklar: Karmaşık Fiziksel Sistemler

Dergi: Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.28 Issue 3, pp.348-357

Belge Tipi: Makale

Yayın Tarihi: 12/2024

Belge Dili: İngilizce

Document ID (Org No.): 2001332863

pISSN: 1308-6529

Sayı

Yazarlar:

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

Yayıncı:

Süleyman Demirel University

Ana Başlıklar:

Karmaşık Fiziksel Sistemler

Dergi:

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.28 Issue 3, pp.348-357

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001332863

pISSN:

1308-6529