A series of quinazolin-4(3H)-one-morpholine hybrids as anti-lung-cancer agents: Synthesis, molecular docking, molecular dynamics, ADME prediction and biological activity studies
Yazarlar (4)
Doç. Dr. Feyzi Sinan TOKALI Kafkas Üniversitesi, Türkiye
Doç. Dr. Halil Şenol Bezmiâlem Vakıf Üniversitesi, Türkiye
Arş. Gör. Şeyma Ateşoğlu Bezmiâlem Vakıf Üniversitesi, Türkiye
Prof. Dr. Fahri Akbaş Bezmiâlem Vakıf Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Chemical Biology and Drug Design (Q2) | ||
| Dergi ISSN | 1747-0277 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 07-2024 |
| Cilt / Sayı / Sayfa | 104 / 1 / – | DOI | 10.1111/cbdd.14599 |
| Makale Linki | https://doi.org/10.1111/cbdd.14599 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In this study, we synthesized 15 novel quinazoline‐morpholinobenzylideneamino hybrid compounds from methyl anthranilate and we assessed their cytotoxicity via in vitro assays against A549 and BEAS‐2B cell lines. Molecular docking studies were conducted to evaluate the protein‐ligand interactions and inhibition mechanisms on nine different molecular targets, while molecular dynamics (MD) simulations were carried out to assess the stability of the best docked ligand–protein complexes. Additionally, ADME prediction was carried out to determine physicochemical parameters and drug likeness. According to the cytotoxicity assays, compound 1 (IC50 = 2.83 μM) was found to be the most active inhibitor against A549 cells. While the selectivity index (SI) of compound 1 is 29, the SI of the reference drugs paclitaxel and sorafenib, used in this study, are 2.40 and 4.92, respectively. Among the hybrid compounds … |
| Anahtar Kelimeler |
| cytotoxicity | in silico | lung cancer | morpholinobenzylidene | quinazoline-4(3H)-one |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 40 |
| Scopus | 40 |
| Google Scholar | 43 |