For their biological properties and particularly for their anticancer activities, chalcones are widely studied. In this work, we have submitted diverse sets of chalcone derivatives to the 3D-QSAR (3-dimensional quantitative structural-activity relationship) to study their anticancer activities against HTC116 (human colon cancer), relying on the 3-dimensional descriptors: steric and electrostatic descriptors for the CoMFA (comparative molecular field analysis) method and steric, electrostatic, hydrophobic, H-bond donor, and H-bond acceptor descriptors for the CoMSIA method. CoMFA as well as the CoMSIA model have encouraging values of the cross-validation coefficient (Q2) of 0.608 and 0.806 and conventional correlation coefficient (R2) of 0.960 and 0.934, respectively. Furthermore, values of R2test have been obtained as 0.75 and 0.90, respectively. Besides, y-randomization test was also performed to validate our 3D-QSAR models. Based on these satisfactory results, ten new compounds have been designed and predicted by in silico ADMET method. This study could expand the understanding of chalcone derivatives as anticancer agents and would be of great help in lead optimization for early drug discovery of highly potent anticancer activity.

中文翻译：

---

查尔酮衍生物作为抗癌剂的 3D-QSAR 研究

由于其生物学特性，特别是其抗癌活性，查尔酮被广泛研究。在这项工作中，我们向 3D-QSAR（3 维定量结构活性关系）提交了多种查尔酮衍生物，以研究它们对 HTC116（人结肠癌）的抗癌活性，依赖于 3 维描述符：立体和CoMFA（比较分子场分析）方法的静电描述符和 CoMSIA 方法的空间、静电、疏水、H 键供体和 H 键受体描述符。CoMFA 和 CoMSIA 模型的交叉验证系数 (Q2) 分别为 0.608 和 0.806，传统相关系数 (R2) 分别为 0.960 和 0.934，令人鼓舞。此外，R2test 的值分别为 0.75 和 0.90。此外，还进行了 y 随机化测试以验证我们的 3D-QSAR 模型。基于这些令人满意的结果，通过计算机 ADMET 方法设计和预测了 10 种新化合物。这项研究可以扩展对查耳酮衍生物作为抗癌剂的理解，并将对先导物优化以早期发现高效抗癌活性药物有很大帮助。