New oxomethacrylate and acetamide: synthesis, characterization, and their computational approaches: molecular docking, molecular dynamics, and ADME analyses
Yazarlar (3)
Usak University, Türkiye
Usak University, 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 | DRUG AND CHEMICAL TOXICOLOGY (Q3) | ||
| Dergi ISSN | 0148-0545 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 11-2024 |
| Cilt / Sayı / Sayfa | 47 / 6 / 1175–1184 | DOI | 10.1080/01480545.2024.2349651 |
| Makale Linki | http://dx.doi.org/10.1080/01480545.2024.2349651 | ||
| Özet |
| The compounds 2-chloro-N-(3-methoxyphenyl)acetamide (m-acetamide) and 2-(3-methoxyphenylamino)-2-oxoethyl methacrylate (3MPAEMA) were synthesized in this study for the first time in the literature. FTIR, H, and C NMR spectroscopic techniques were used to characterize it. Subsequently, computational techniques were used to assess various ADME factors, such as drug-likeness properties, bioavailability score, and adherence to Lipinski's rule. Finally, molecular docking experiments were conducted with the human topoisomerase α2 (TOP2A) protein to verify and validate the reliability and stability of the docking procedure. The results of the docking scores, which quantify binding affinity, indicated that these derivatives exhibited a stronger affinity for TOP2A. |
| Anahtar Kelimeler |
| Synthesis | characterization | molecular docking | ADME | drug-likeness |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 3 |
| Google Scholar | 3 |