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基于DFT QTAIM和对接分析,为增强抗癌功效而设计西斯丁和碳丁复合物的合理设计

Mohammed Ghazwani¹, Umme Hani²

¹Department of Pharmaceutics, College of Pharmacy, King Khalid University, Al Faraa, 62223, Abha, Saudi Arabia. my.ghazwani@kku.edu.sa.

Scientific reports

|January 7, 2026

概括

新的西斯-卡博复合物通过改善稳定性和药物输送,显示出增强的抗癌潜力. 这些基于的药物提供了一个有前途的策略,以提高癌症治疗的疗效和减少毒性.

科学领域:

计算化学是一种计算化学.
分子建模分子建模
药物发现药物发现

背景情况:

西斯 (CP) 和碳 (CBP) 是重要的基于的抗癌药物.
由于毒性和疗效问题,CP和CBP的临床使用受到限制.
需要新的策略来改善基于的化疗.

研究的目的:

为了探索-碳- [CP-CBP] 复合物的协同作用.
研究[CP-CBP]复合体在乳腺癌和宫癌中的潜力.
提高抗癌疗效,降低基药物的毒性.

主要方法:

密度功能理论 (DFT) 和分子中的原子量子理论 (QTAIM) 用于结构和电子分析.
分子对接以预测药物向相互作用.
用光谱分析 (UV-Vis,IR) 来确认结构和电子变化.

主要成果:

[CP-CBP] 复合体表现出增强的结构稳定性和热力学有利性 (ΔH < 0).
量子描述符表明反应性增加和药物标相互作用的改善.
分子对接揭示了[CP-CBP]复合体的优越结合亲和力,与单个药物相比,对芳酶和HER2等点具有更高的结合亲和力.

结论:

[CP-CBP]复合物显示出作为改进的基化疗药物的潜力.
这些复合物提供了增强的生物可用性,溶解性和受控释放,降低了毒性.
需要进一步的体外和体内研究来验证针对癌症治疗的[CP-CBP]复合物.

关键词:

碳烯金是碳烯金中的一种.西斯普拉丁 (Cisplatin) 是一种在 DFT 方面,它是最重要的.药物协同作用药物协同作用混合复合体是一种复合体.分子对接是分子对接.

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