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

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dc.contributor.authorYuksel, Numan
dc.date.accessioned2026-02-08T15:11:02Z
dc.date.available2026-02-08T15:11:02Z
dc.date.issued2025
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractIn this work, the adsorption and sensing behavior of a calixarene macrocycle toward three ?-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. © 2025, Gumushane University. All rights reserved.
dc.description.sponsorshipTürkiye Bilimsel ve Teknolojik Araştırma Kurumu, TUBITAK
dc.identifier.doi10.17714/gumusfenbil.1752525
dc.identifier.endpage1124
dc.identifier.issue4
dc.identifier.scopus2-s2.0-105026395822
dc.identifier.scopusqualityN/A
dc.identifier.startpage1112
dc.identifier.trdizinid1366317
dc.identifier.urihttps://doi.org/10.17714/gumusfenbil.1752525
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1366317
dc.identifier.urihttps://hdl.handle.net/20.500.12885/5191
dc.identifier.volume15
dc.indekslendigikaynakScopus
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.publisherGumushane University
dc.relation.ispartofGumushane Universitesi Fen Bilimleri Dergisi
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzScopus_KA_20260207
dc.subjectAnti-biotic
dc.subjectCalix[4]arene
dc.subjectDFT
dc.subjectSensor
dc.titleDensity functional theory study of ?-lactam anti-biotics (penicillin, floxacillin and ampicillin) detection and adsorption onto calix[4]arene
dc.title.alternative?-laktam anti-biyotiklerin (penisilin, floksasilin ve ampisilin) kaliks[4]aren üzerine adsorpsiyonunun ve tespitinin yoğunluk fonksiyonel teorisi çalışması
dc.typeArticle

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