3-苄基色满-4-酮衍生物的合成、抗癌、结构及计算对接研究
Synthesis, anticancer, structural, and computational docking studies of 3-benzylchroman-4-one derivatives.
作者信息
Simon Lalitha, Abdul Salam Abdul Ajees, Madan Kumar S, Shilpa T, Srinivasan K K, Byrappa K
机构信息
Department of Chemistry, Manipal Institute of Technology, Manipal University, Manipal 576 104, India.
Department of Atomic and Molecular Physics, Manipal Institute of Technology, Manipal University, Manipal 576 104, India.
出版信息
Bioorg Med Chem Lett. 2017 Dec 1;27(23):5284-5290. doi: 10.1016/j.bmcl.2017.10.026. Epub 2017 Oct 16.
A series of 3-Benzylchroman-4-ones were synthesized and screened for anticancer activity by MTT assay. The compounds were evaluated against two cancerous cell lines BT549 (human breast carcinoma), HeLa (human cervical carcinoma), and one noncancerous cell line vero (normal kidney epithelial cells). 3b was found to be the most active molecule against BT549 cells (IC = 20.1 µM) and 3h against HeLa cells (IC = 20.45 µM). 3b also exhibited moderate activity against HeLa cells (IC = 42.8 µM). The molecular structures of 3h and 3i were solved by single crystal X-ray crystallographic technique. Additionally, the molecular docking studies between the tumour suppressor protein p53 with the lead compound 3h, which exhibited better anticancer activity against HeLa cells was examined.
合成了一系列3-苄基色满-4-酮，并通过MTT法筛选其抗癌活性。对这些化合物针对两种癌细胞系BT549（人乳腺癌）、HeLa（人宫颈癌）以及一种非癌细胞系vero（正常肾上皮细胞）进行了评估。发现3b对BT549细胞是最具活性的分子（IC＝20.1µM），3h对HeLa细胞是最具活性的分子（IC＝20.45µM）。3b对HeLa细胞也表现出中等活性（IC＝42.8µM）。通过单晶X射线晶体学技术解析了3h和3i的分子结构。此外，还研究了肿瘤抑制蛋白p53与先导化合物3h之间的分子对接，3h对HeLa细胞表现出更好的抗癌活性。
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