OBJECTIVE: This study aimed to develop the new chemical entities of amide derivatives of chalcone as EGFR inhibitors using structure-activity relationship (SAR) studies, molecular docking, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) studies.
METHODS: New chemical entities (NCE) were designed based on literature findings. The Schrodinger 13.4 software was used for the molecular docking study. While Quickprop and Pro Tox-II online tools were used for ADME and toxicity prediction, respectively. .
RESULTS: In this work, all compounds were subjected to an in-silico ADMET analysis. After pharmacokinetic and toxicity profile predictions, the molecules were further analysed by molecular docking. As a result of molecular docking, molecules AC9 and AC19 showed comparable docking scores compared to standard Afatinib.
CONCLUSIONS: Molecules AC9 and AC19 showed good docking scores and a promising ADMET profile. In the future, these derivatives can be further evaluated for wet lab studies and determination of their biological activity.
目的:本研究旨在利用构效关系(SAR)研究开发查尔酮酰胺衍生物作为EGFR抑制剂的新化学实体,分子对接,和ADMET(吸收,分布,新陈代谢,排泄,和毒性)研究。
方法:根据文献结果设计了新的化学实体(NCE)。采用Schrodinger13.4软件进行分子对接研究。虽然Quickprop和ProTox-II在线工具用于ADME和毒性预测,分别。
结果:在这项工作中,所有化合物均进行了计算机内ADMET分析.经过药代动力学和毒性预测,通过分子对接进一步分析分子。作为分子对接的结果,与标准阿法替尼相比,分子AC9和AC19显示出相当的对接评分.
结论:分子AC9和AC19显示出良好的对接评分和有希望的ADMET曲线。在未来,这些衍生物可以进一步评估湿实验室研究和测定其生物活性。