化学
数量结构-活动关系
喹唑啉
对接(动物)
广告
立体化学
分子模型
酪氨酸激酶
生物化学
信号转导
体外
医学
护理部
作者
Prateek Pathak,Vladislav Naumovich,Maria Grishina,Parjanya Kumar Shukla,Amita Verma,В. А. Потемкин
标识
DOI:10.1002/ardp.201900053
摘要
Abstract The present research focused on designing a quinazoline skeleton, framed via 1,3,5‐triazine derivatives (QBT) through field mapping and alignment studies. The QBT derivatives were synthesized via time‐ and cost‐effective protocol. The 3D‐QSAR study, computational physicochemical properties, and ADME calculation of the derivatives were performed to establish the affinity towards the biological system. Molecular docking in the adenosine triphosphate binding site of the RET tyrosine kinase domain (PDB ID: 7IVU) was studied to elucidate vital structural residues necessary for bioactivity. The derivatives were evaluated for anticancer potency against TPC‐1 cells (thyroid cancer), MCF‐7 cells (breast cancer), and one normal cell line (human foreskin fibroblasts) via 3‐(4,5‐dimethylthiazol‐2‐y1)‐2,5‐diphenyltetrazolium bromide assay followed by an in ovo CAM assay. The entire series of derivatives ( 8a–o ) showed mild to significant anticancer potency against the selected cancer cell lines.
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