β-laktam anti-biyotiklerin (penisilin, floksasilin ve ampisilin) kaliks[4]aren üzerine adsorpsiyonunun ve tespitinin yoğunluk fonksiyonel teorisi çalışması

Year 2025, Volume: 15 Issue: 4, 1112 - 1124, 15.12.2025

Numan Yüksel

https://doi.org/10.17714/gumusfenbil.1752525

Abstract

Bu çalışmada, üç β-laktam antibiyotiğe karşı bir kaliksaren makrosiklinin adsorpsiyon ve sensör davranışı yoğunluk fonksiyonel teorisi (DFT) ile araştırılmıştır. Tüm hesaplamalar, B3LYP hibrit fonksiyoneli ve 6-31G(d,p) temel seti kullanılarak yürütülmüştür. Simülasyon sonuçları, kaliks[4]aren iskeletinin yalnızca floksasiline karşı belirgin bir sensör yanıtı gösterdiğini ortaya koymuştur; sensör tepki faktörü, ampisilin ve penisilin için elde edilen değerlere kıyasla yaklaşık altı mertebe büyüktür. Ayrıca, sınır orbitallerinin analizi, floksasilin bağlanmasıyla HOMO-LUMO aralığında %16,4’lük bir daralma meydana geldiğini ve bu bozulmanın elektronik durum yoğunluğu (DOS) profilinde açıkça gözlemlenebildiğini göstermektedir. Bu bulgular birlikte değerlendirildiğinde, kaliks[4]aren bileşiğinin ortam koşullarında floksasilin için uygulanabilir bir elektronik sensör olduğunu göstermektedir.

Keywords

Anti-biyotik , Kaliks[4]aren , DFT , Sensör

Density functional theory study of β-lactam anti-biotics (penicillin, floxacillin and ampicillin) detection and adsorption onto calix[4]arene

Abstract

In this work, the adsorption and sensing behavior of a calixarene macrocycle toward three β-lactam anti-biotics was probed by density functional theory (DFT). All calculations were carried out with the B3LYP hybrid functional using the 6-31G(d,p) basis set. The simulations demonstrate that the calix[4]arene scaffold exhibits a pronounced sensing response exclusively for floxacillin: its sensor response factor is roughly six orders of magnitude greater than those obtained for ampicillin and penicillin. Additionally, analysis of frontier orbitals shows a 16.4% contraction of the HOMO–LUMO gap upon floxacillin binding, a perturbation that is visually evident in the density of states profile. Taken together, these findings establish calix[4]arene as a viable electronic sensor for floxacillin under ambient conditions.

Keywords

Anti-biotic , Calix[4]arene , DFT , Sensor

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