A THEORETICAL APPROACH TO THE ASSESSMENT OF PROTONATION ON INHIBITION EFFICIENCY OF AN EXPIRED DRUG

Pınar Acar Bozkurt; Meral Yaşar; Nurettin Mete Kaleli; Mesutcan Şahin

Makale detayları

A THEORETICAL APPROACH TO THE ASSESSMENT OF PROTONATION ON INHIBITION EFFICIENCY OF AN EXPIRED DRUG

Yazarlar:

Pınar Acar Bozkurt | Meral Yaşar | Nurettin Mete Kaleli | Mesutcan Şahin

Yayıncı:

Mugla Sitki Kocman University

Ana Başlıklar:

Teorik ve Hesaplamalı Kimya (Diğer)

Dergi:

Mugla Journal of Science and Technology Vol.9 Issue 2, pp.64-72

Belge Tipi:

Makale

Yayın Tarihi:

12/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001305087

pISSN:

2149-3596

Anahtar kelimeler:

Özet:

 The quantum theoretical calculations were performed to elucidate the corrosion inhibition efficiency of an expired drug. For this purpose, molecular orbital analysis, which is used in the analysis of chemical interactions and gives detailed data about the electronic structure of molecules, was used to gain insight into the electronic properties of the selected drug molecule in neutral and aqueous form. The calculations were carried out at the B3LYP 6-311Gd,p basis set level utilizing density functional theory DFT to examine the relationship between the molecular structure and inhibition efficiency of the corresponding drug molecule. Various quantum chemical descriptors such as highest occupied molecular orbital energy HOMO, lowest unoccupied molecular orbital energy LUMO, energy gap ΔE, dipole moment μ, ionization potential I, electron affinity A, electronegativity χ, hardness η, softness σ, back donation ΔEback- donation and fraction of electrons transferred ΔN were calculated and correlated to the inhibition efficiency. The most probable nucleophilic and electrophilic reactive sites of studied drug molecule were analyzed through computed Fukui indices. Overall, obtained theoretical data indicate that the quantum chemical parameters correlate well with the inhibition performance.

 The quantum theoretical calculations were performed to elucidate the corrosion inhibition efficiency of an expired drug. For this purpose, molecular orbital analysis, which is used in the analysis of chemical interactions and gives detailed data about the electronic structure of molecules, was used to gain insight into the electronic properties of the selected drug molecule in neutral and aqueous form. The calculations were carried out at the B3LYP 6-311Gd,p basis set level utilizing density functional theory DFT to examine the relationship between the molecular structure and inhibition efficiency of the corresponding drug molecule. Various quantum chemical descriptors such as highest occupied molecular orbital energy HOMO, lowest unoccupied molecular orbital energy LUMO, energy gap ΔE, dipole moment μ, ionization potential I, electron affinity A, electronegativity χ, hardness η, softness σ, back donation ΔEback- donation and fraction of electrons transferred ΔN were calculated and correlated to the inhibition efficiency. The most probable nucleophilic and electrophilic reactive sites of studied drug molecule were analyzed through computed Fukui indices. Overall, obtained theoretical data indicate that the quantum chemical parameters correlate well with the inhibition performance.

 The quantum theoretical calculations were performed to elucidate the corrosion inhibition efficiency of an expired drug. For this purpose, molecular orbital analysis, which is used in the analysis of chemical interactions and gives detailed data about the electronic structure of molecules, was used to gain insight into the electronic properties of the selected drug molecule in neutral and aqueous form. The calculations were carried out at the B3LYP 6-311Gd,p basis set level utilizing density functional theory DFT to examine the relationship between the molecular structure and inhibition efficiency of the corresponding drug molecule. Various quantum chemical descriptors such as highest occupied molecular orbital energy HOMO, lowest unoccupied molecular orbital energy LUMO, energy gap ΔE, dipole moment μ, ionization potential I, electron affinity A, electronegativity χ, hardness η, softness σ, back donation ΔEback- donation and fraction of electrons transferred ΔN were calculated and correlated to the inhibition efficiency. The most probable nucleophilic and electrophilic reactive sites of studied drug molecule were analyzed through computed Fukui indices. Overall, obtained theoretical data indicate that the quantum chemical parameters correlate well with the inhibition performance.

 Son kullanma tarihi geçmiş bir ilacın korozyon önleme etkinliğini aydınlatmak için kuantum teorik hesaplamalar yapılmıştır. Bu amaçla, kimyasal etkileşimlerin analizinde kullanılan ve moleküllerin elektronik yapısı hakkında ayrıntılı veriler veren moleküler orbital analizi, seçilen ilaç molekülünün nötr ve sulu formdaki elektronik özellikleri hakkında fikir edinmek için kullanılmıştır. Hesaplamalar, ilgili ilaç molekülünün moleküler yapısı ve inhibisyon etkinliği arasındaki ilişkiyi incelemek için yoğunluk fonksiyonel teorisi DFT kullanılarak B3LYP 6-311Gd,p baz seti seviyesinde gerçekleştirilmiştir. En yüksek dolu moleküler orbital enerji HOMO, en düşük boş moleküler orbital enerji LUMO, enerji boşluğu ΔE, dipol moment μ, iyonlaşma potansiyeli I elektron afinitesi A, elektronegatiflik χ, sertlik η, yumuşaklık σ, geri bağış ΔEback-donation ve transfer edilen elektronların fraksiyonu ΔN gibi çeşitli kuantum kimyasal tanımlayıcılar hesaplanmış ve inhibisyon etkinliği ile ilişkilendirilmiştir. Çalışılan ilaç molekülünün en olası nükleofilik ve elektrofilik reaktif bölgeleri hesaplanan Fukui indeksleri aracılığıyla analiz edilmiştir. Genel olarak, elde edilen teorik veriler kuantum kimyasal parametrelerinin inhibisyon performansı ile iyi korelasyon gösterdiğini ortaya koymaktadır.

Makale detayları

A THEORETICAL APPROACH TO THE ASSESSMENT OF PROTONATION ON INHIBITION EFFICIENCY OF AN EXPIRED DRUG

Yazarlar:

Pınar Acar Bozkurt | Meral Yaşar | Nurettin Mete Kaleli | Mesutcan Şahin

Yayıncı:

Mugla Sitki Kocman University

Ana Başlıklar:

Teorik ve Hesaplamalı Kimya (Diğer)

Dergi:

Mugla Journal of Science and Technology Vol.9 Issue 2, pp.64-72

Belge Tipi:

Makale

Yayın Tarihi:

12/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001305087

pISSN:

2149-3596

Density Functional Theory (DFT)

Inhibition efficiency

Quantum chemical descriptors

Fukui functionYoğunluk Fonksiyonel Teorisi (DFT)

İnhibisyon etkinliği

Kuantum kimyasal tanımlayıcılar

Fukui fonksiyonu

Sayı

Makale detayları

Yazarlar: Pınar Acar Bozkurt | Meral Yaşar | Nurettin Mete Kaleli | Mesutcan Şahin

Yayıncı: Mugla Sitki Kocman University

Ana Başlıklar: Teorik ve Hesaplamalı Kimya (Diğer)

Dergi: Mugla Journal of Science and Technology Vol.9 Issue 2, pp.64-72

Belge Tipi: Makale

Yayın Tarihi: 12/2023

Belge Dili: İngilizce

Document ID (Org No.): 2001305087

pISSN: 2149-3596

Sayı

Yazarlar:

Pınar Acar Bozkurt | Meral Yaşar | Nurettin Mete Kaleli | Mesutcan Şahin

Yayıncı:

Mugla Sitki Kocman University

Ana Başlıklar:

Teorik ve Hesaplamalı Kimya (Diğer)

Dergi:

Mugla Journal of Science and Technology Vol.9 Issue 2, pp.64-72

Belge Tipi:

Makale

Yayın Tarihi:

12/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001305087

pISSN:

2149-3596