Zhang Feng, Zhang Hongyan, Wang Fang
Integrated Department, Hebei University Health Science Center, Hebei 071000, China.
J BUON. 2016 Nov-Dec;21(6):1482-1490.
A series of quinazoline isatine hybrid derivatives were designed and their molecular docking studies were performed to ascertain the inhibition of EGFR by these hybrids.
Molecular modelling and docking methods were employed to design and synthesize the molecules. The compounds which showed good binding properties were synthesized and characterized. After structural confirmation of these compounds they were evaluated for their antiproliferative activity on OVCAR-3 ovarian cancer cell line.
These compounds were further evaluated for EGFR inhibitory activity and cell migration studies. It was found that the O-05 compound had the most potent inhibitory activity (IC=2.11 μM for OVCAR-3 and IC=0.46 μM for EGFR). The O-05 compound was found to be a potential antitumor agent as per its pharmacological activity, molecular docking, and inhibition of OVCAR-3 cells.
The compound O-05 or its structural analogs can be developed into potential lead molecules for the development of potential clinical agents for ovarian cancer.
设计了一系列喹唑啉异吲哚酮杂化衍生物，并进行了分子对接研究，以确定这些杂化物对表皮生长因子受体（EGFR）的抑制作用。
采用分子建模和对接方法设计并合成这些分子。合成并表征了具有良好结合特性的化合物。在对这些化合物进行结构确认后，评估了它们对OVCAR-3卵巢癌细胞系的抗增殖活性。
对这些化合物进一步进行了EGFR抑制活性和细胞迁移研究。发现O-05化合物具有最强的抑制活性（对OVCAR-3细胞的IC50=2.11 μM，对EGFR的IC50=0.46 μM）。根据其药理活性、分子对接以及对OVCAR-3细胞的抑制作用，发现O-05化合物是一种潜在的抗肿瘤药物。
化合物O-05或其结构类似物可开发成为潜在的先导分子，用于研发卵巢癌的潜在临床药物。
