基于分子模拟的吲哚基查耳酮的合成及其体外抗癌活性评价
Molecular modeling based synthesis and evaluation of in vitro anticancer activity of indolyl chalcones.
作者信息
Gaur Rashmi, Yadav Dharmendra K, Kumar Shiv, Darokar Mahendra P, Khan Feroz, Bhakuni Rajendra Singh
机构信息
Medicinal Chemistry Division, CSIR-Central Institute of Medicinal and Aromatic Plants, Lucknow- 226015, India.
出版信息
Curr Top Med Chem. 2015;15(11):1003-12. doi: 10.2174/1568026615666150317222059.
A series of twenty one chalcone derivatives having indole moiety were synthesized and were evaluated against four human cancer cell lines. Indolyl chalcones 1a, 1b, 1d, 1f-1j, 2c, 2e, 2i showed good anticancer activity. Chalcones 1b and 1d were the most active and selective anticancer agents with IC50 values <1μg/ml and 1.51μg/ml, against WRL-68 cell line, respectively. Molecular mechanism was explored through in silico docking & ADMET studies.
合成了一系列具有吲哚部分的21种查尔酮衍生物，并对四种人类癌细胞系进行了评估。吲哚基查尔酮1a、1b、1d、1f - 1j、2c、2e、2i表现出良好的抗癌活性。查尔酮1b和1d是最具活性和选择性的抗癌剂，对WRL - 68细胞系的IC50值分别<1μg/ml和1.51μg/ml。通过计算机对接和ADMET研究探索了分子机制。
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