Density functional theory study of ?-lactam anti-biotics (penicillin, floxacillin and ampicillin) detection and adsorption onto calix[4]arene
| dc.contributor.author | Yüksel, Numan | |
| dc.date.accessioned | 2026-02-08T15:08:08Z | |
| dc.date.available | 2026-02-08T15:08:08Z | |
| dc.date.issued | 2025 | |
| dc.department | Bursa Teknik Üniversitesi | |
| dc.description.abstract | In 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. | |
| dc.identifier.doi | 10.17714/gumusfenbil.1752525 | |
| dc.identifier.endpage | 1124 | |
| dc.identifier.issn | 2146-538X | |
| dc.identifier.issue | 4 | |
| dc.identifier.startpage | 1112 | |
| dc.identifier.trdizinid | 1366317 | |
| dc.identifier.uri | https://doi.org/10.17714/gumusfenbil.1752525 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12885/4821 | |
| dc.identifier.volume | 15 | |
| dc.indekslendigikaynak | TR-Dizin | |
| dc.language.iso | en | |
| dc.relation.ispartof | Gümüşhane Üniversitesi Fen Bilimleri Dergisi | |
| dc.relation.publicationcategory | Makale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.snmz | KA_TR-Dizin_20260207 | |
| dc.subject | DFT | |
| dc.subject | Sensor | |
| dc.subject | Calix[4]arene | |
| dc.subject | Anti-biotic | |
| dc.title | Density functional theory study of ?-lactam anti-biotics (penicillin, floxacillin and ampicillin) detection and adsorption onto calix[4]arene | |
| dc.type | Article |
