| Yazarlar (3) |
Nevin Cankaya
|
|
Mehmet Hanifi Kebiroglu
|
Prof. Dr. Serap YALÇIN AZARKAN
Kırşehir Ahi Evran Üniversitesi, Türkiye |
| Özet |
| In this study, we successfully resynthesized the compound 2-(3-methoxyphenylamino)-2-oxoethyl methacrylate (3MPAEMA) and characterized it using experimental spectroscopic methods and advanced computational analyses. Theoretical investigations encompassed Natural Bond Orbital (NBO) analysis, Band Gap (BG) calculations, Molecular Electrostatic Potential (MEP) mapping, and Density of States (DOS) evaluations, offering a comprehensive understanding of the molecule's electronic structure. We also employed thermochemical parameters, electronic descriptors, and Non-Covalent Interaction (NCI) analyses to assess the compound’s stability, reactivity, and intramolecular interactions. We performed toxicological profiling through in silico oral toxicity prediction models, validating model performance metrics. We conducted molecular docking and 50-ns molecular dynamics (MD) simulations to elucidate the … |
| Anahtar Kelimeler |
| In silico toxicology | Molecular Docking | Molecular Dynamic | STAT3 protein | DFT |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale |
| Dergi Adı | BRAZILIAN JOURNAL OF PHYSICS |
| Dergi ISSN | 0103-9733 Wos Dergi Scopus Dergi |
| Dergi Grubu | Q3 |
| Makale Dili | İngilizce |
| Basım Tarihi | 09-2025 |
| Cilt No | 55 |
| Sayı | 6 |
| Doi Numarası | 10.1007/s13538-025-01888-6 |
| Atıf Sayıları | |
| Google Scholar | 1 |
