Exploring the toxicity of fluoxastrobin: a combined computational and experimental approach
Yazarlar (3)
Doç. Dr. Sibel ÇELİK Kırşehir Ahi Evran Üniversitesi, Türkiye
Doç. Dr. Selin ÖZKAN KOTİLOĞLU Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Serap YALÇIN AZARKAN Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computer-Aided Molecular Design (Q2) | ||
| Dergi ISSN | 0920-654X Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 11-2025 |
| Cilt / Sayı / Sayfa | 39 / 2 / – | DOI | 10.1007/s10822-025-00699-w |
| Makale Linki | https://doi.org/10.1007/s10822-025-00699-w | ||
| UAK Araştırma Alanları |
Tıbbi Farmakoloji
|
||
| Özet |
| Fluoxastrobin (FLUO) is a fungicide from strobilurin family used widely worldwide. The use of FLUO pesticide is on the rise and this phenomenon is accompanied by a series of concerns such as endocrine disruption. In order to determine the potential toxic effects of FLUO, cell culture, gene expression and molecular docking assays were conducted as it is crucial to determine the interaction between chemicals and nuclear receptors in order to estimate and understand the impact of the chemical. This study analyzed the quantum properties of FLUO at the molecular quantum mechanical level using Density Functional Theory (DFT) with the B3LYP/6-311++ G (d, p) and cc-pVDZ basis sets including the HOMO-LUMO energy gap, chemical reactivity descriptors, molecular electrostatic potential (MEP) surface calculation. In order to investigate molecular characteristics, topological (AIM, RDG) and Natural Bonding … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 1 |