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利用二维定量构效关系建模、分子对接、分子动力学以及新型MX-106羟基喹啉支架衍生物的药物代谢动力学性质设计新型强效选择性生存素抑制剂。

Design of novel potent selective survivin inhibitors using 2D-QSAR modeling, molecular docking, molecular dynamics, and ADMET properties of new MX-106 hydroxyquinoline scaffold derivatives.

作者信息

Aloui Mourad, El Fadili Mohamed, Mujwar Somdutt, Er-Rahmani Sara, Abuelizz Hatem A, Er-Rajy Mohammed, Zarougui Sara, Elhallaoui Menana

机构信息

LIMAS Laboratory, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco.

Chitkara College of Pharmacy, Chitkara University, Rajpura, 140401, Punjab, India.

出版信息

Heliyon. 2024 Sep 26;10(19):e38383. doi: 10.1016/j.heliyon.2024.e38383. eCollection 2024 Oct 15.

Abstract

Given the critical role of survivin (BIRC5) in tumor cell regulation, developing novel inhibitors represents a promising approach for cancer therapy. This study details the design of innovative survivin inhibitors based on the hydroxyquinoline scaffold of our previously reported lead compound, MX-106. Our study identified nine compounds whose inhibitory activity is expected to be superior to that of the most active molecule in the series. These compounds demonstrated potent suppression of MDA-MB-435 breast cancer cell proliferation in vitro and exhibited enhanced metabolic stability compared to the series' most active member. To evaluate these derivatives as potential survivin inhibitors, we employed a multi-faceted approach combining 2D-QSAR methods, molecular docking, molecular dynamics, and ADMET property assessment. Our molecular modeling studies led to the design of nine novel compounds (Pred1-Pred9) predicted to exhibit potent survivin inhibitory activity based on MLR models. To assess their suitability as drug candidates, we recommend a thorough evaluation of their ADMET properties. These compounds hold promise as innovative anticancer agents targeting survivin, similar to the established MX-106.

摘要

鉴于生存素(BIRC5)在肿瘤细胞调控中的关键作用,开发新型抑制剂是一种很有前景的癌症治疗方法。本研究详细阐述了基于我们之前报道的先导化合物MX-106的羟基喹啉骨架设计创新型生存素抑制剂的过程。我们的研究确定了九种化合物,预计它们的抑制活性优于该系列中活性最强的分子。这些化合物在体外对MDA-MB-435乳腺癌细胞增殖表现出强效抑制作用,并且与该系列中活性最强的成员相比,具有更高的代谢稳定性。为了评估这些衍生物作为潜在生存素抑制剂的效果,我们采用了多方面的方法,结合二维定量构效关系方法、分子对接、分子动力学和药物代谢及药物动力学性质评估。我们的分子建模研究基于多元线性回归模型设计了九种预测具有强效生存素抑制活性的新型化合物(Pred1-Pred9)。为了评估它们作为候选药物的适用性,我们建议对它们的药物代谢及药物动力学性质进行全面评估。这些化合物有望成为与已有的MX-106类似的、靶向生存素的创新型抗癌药物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a7b/11467593/e8dd2779020b/gr1.jpg

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