Exploring highly selective polymethoxy fenamate isosteres as novel anti-prostate cancer agents: Synthesis, biological activity, molecular docking, molecular dynamics, and ADME studies
Yazarlar (5)
Doç. Dr. Feyzi Sinan TOKALI Kafkas Üniversitesi, Türkiye
Doç. Dr. Halil Şenol Bezm-İ Âlem Vakıf Üniversitesi, Türkiye
Arş. Gör. Şeyma Ateşoğlu Bezm-İ Âlem Vakıf Üniversitesi, Türkiye
Pelin Tokalı
Kafkas Üniversitesi, Veteriner Fakültesi, Türkiye
Kafkas Üniversitesi, Veteriner Fakültesi, Türkiye
Prof. Dr. Fahri Akbaş Bezm-İ Âlem Vakıf Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q2) | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2025 |
| Cilt / Sayı / Sayfa | 1319 / 1 / 139519–0 | DOI | 10.1016/j.molstruc.2024.139519 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2024.139519 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In this study, we synthesized and characterized sixteen new polymethoxy-substituted hydrazone derivatives. These compounds were evaluated for their in vitro cytotoxic activity against human prostate cancer (PC3) and human umbilical vein endothelial (HUVEC) cell lines. Compounds 5, 6, 7, and 11 exhibited significant cytotoxic effects with high selectivity index. Molecular docking studies and MM-GBSA binding free energy calculations were performed against tubulin protein. Compound 7 emerged as a particularly promising candidate, displaying an IC50 value of 1.49 µM against PC3 cells and a selectivity index of 264. Compound 7 achieved impressive docking score -13.655 kcal/mol against tubulin and formed stable hydrogen bonds and π-π stacking interactions with key residues in this protein. MD simulations confirmed the stability of the 7-tubulin complex. ADME analysis indicated that compound 7 has … |
| Anahtar Kelimeler |
| Cytotoxicity | Hydrazone | Molecular docking | Molecular dynamics | Prostate cancer |
Science Direct
Exploring highly selective polymethoxy fenamate isosteres as novel anti-prostate cancer agents: Synthesis, biological activity, molecular docking, molecular dynamics, and ADME studies
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 46 |
| Scopus | 46 |
| Google Scholar | 55 |