Comprehensive Assessment of 2-(3-Methoxyphenylamino)-2-Oxoethyl Methacrylate: Spectroscopic, Computational, Toxicological, Molecular Docking and Dynamic Studies with STAT3 Protein
Yazarlar (3)
Uşak Üniversitesi, Türkiye
Malatya Turgut Özal 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 | BRAZILIAN JOURNAL OF PHYSICS (Q3) | ||
| Dergi ISSN | 0103-9733 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 09-2025 |
| Cilt / Sayı / Sayfa | 55 / 6 / – | DOI | 10.1007/s13538-025-01888-6 |
| Makale Linki | https://doi.org/10.1007/s13538-025-01888-6 | ||
| 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 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 2 |
| Google Scholar | 1 |