基于化学信息学的新型羟基苯基杯[4]间苯二酚芳烃作为抗癌剂的设计及生物医学应用
Cheminformatics-based design and biomedical applications of a new Hydroxyphenylcalix[4] resorcinarene as anti-cancer agent.
作者信息
Alshahateet S F, Altarawneh R M, Al-Trawneh S A, Al-Saraireh Y M, Al-Tawarh W M, Abuawad K R, Abuhalaweh Y M, Zerrouk M, Mansour A Ait, Salghi R, Hammouti B, Merzouki M, Sabbahi R, Rhazi L, Alanazi Mohammed M, Azzaoui K
机构信息
Department of Chemistry, Faculty of Science, Mutah University, P.O. Box 7, Al-Karak, 61710, Jordan.
Department of Pharmacology, Faculty of Medicine, Mutah University, P.O. Box 7, Al-Karak, 61710, Jordan.
出版信息
Sci Rep. 2024 Dec 13;14(1):30460. doi: 10.1038/s41598-024-82115-1.
The distinct conformational characteristics, functionality, affordability, low toxicity, and usefulness make calixarene-based compounds a promising treatment option for cancer. The aim of the present study is to synthesize a new calixarene-based compound and assess of its anticancer potential on some human cancer cells. The synthesized C-4-Hydroxyphenylcalix[4] resorcinarene (HPCR) was characterized by several spectroscopic techniques such as 1HNMR, 13CNMR, and X-ray crystallographic analysis to confirm its purity and identity. IC values were identified for cancer cell lines (U-87, MCF-7, A549) and human dermal fibroblasts cell line (HDF) after treatment with HPCR and the standard drug Cisplatin. A significant selective growth inhibitory activity against U-87 and A549 cell lines was obtained at an HPCR concentration of 100 μM. The MOE docking module (version 2015) was utilized to assess the extent of inhibition for HPCR compound against four cancer-related proteins (3RJ3, 7AXD, 6DUK, and 1CGL).
杯芳烃类化合物独特的构象特征、功能、可承受性、低毒性及实用性使其成为一种很有前景的癌症治疗选择。本研究的目的是合成一种新型杯芳烃类化合物，并评估其对某些人类癌细胞的抗癌潜力。通过1HNMR、13CNMR和X射线晶体学分析等多种光谱技术对合成的C-4-羟基苯基杯[4]间苯二酚芳烃（HPCR）进行表征，以确认其纯度和结构。在用HPCR和标准药物顺铂处理后，测定了癌细胞系（U-87、MCF-7、A549）和人皮肤成纤维细胞系（HDF）的IC值。在HPCR浓度为100μM时，对U-87和A549细胞系具有显著的选择性生长抑制活性。利用MOE对接模块（2015版）评估HPCR化合物对四种癌症相关蛋白（3RJ3、7AXD、6DUK和1CGL）的抑制程度。
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