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

Year 2023, , 64 - 72, 31.12.2023

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

https://doi.org/10.22531/muglajsci.1335396

Abstract

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) 6-311G**(d,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.

Keywords

Density Functional Theory (DFT), Inhibition efficiency, Quantum chemical descriptors, Fukui function

SON KULLANMA TARİHİ GEÇMİŞ BİR İLACIN İNHİBİSYON ETKİNLİĞİ ÜZERİNE PROTONASYONUNUN DEĞERLENDİRİLMESİNE YÖNELİK TEORİK BİR YAKLAŞIM

Abstract

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) 6-311G**(d,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.

Keywords

Yoğunluk Fonksiyonel Teorisi (DFT), İnhibisyon etkinliği, Kuantum kimyasal tanımlayıcılar, Fukui fonksiyonu

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