姜黄素与四氢姜黄素形成的包合物通过抑制血管内皮生长因子的活性防止血管生成:室内研究

IF 0.7 4区 综合性期刊 Q3 MULTIDISCIPLINARY SCIENCES
F. R. Dewi, Ulie Vianissa Dwiutami Tambunan, Putri Amatul Bari, Muhammad Ardiansyah Farid, Nadira Aisha Anjani, Sri Puji Astuti Wahyuningsih, Amy Yi Hsan Saik, Y. Yong, Vuanghao Lim, Wen Nee Tan, Mohammed Abdullah Mahdi Alshawsh
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引用次数: 0

摘要

姜黄素和四氢姜黄素(THC)以其抗癌特性而闻名,但它们在水中的有限溶解度阻碍了它们的抗癌效果。在本研究中,我们对β-环糊精与姜黄素或四氢姜黄素形成包涵复合物的潜力进行了硅学探索。这项研究的目的是评估姜黄素和 THC 包合物抑制血管内皮生长因子(VEGF)信号通路的潜力,而血管内皮生长因子是致癌的关键因素。硅学分析包括生物活性化合物制备、生物活性预测、血管内皮生长因子和血管内皮生长因子受体的三维结构检索、蛋白质配体对接和可视化等多个阶段。研究结果表明,与姜黄素或 THC 分子本身相比,姜黄素与 THC 结合复合物与血管内皮生长因子受体相互作用时对结合自由能的要求更低。当血管内皮生长因子受体在与血管内皮生长因子相互作用之前与姜黄素、姜黄素包合物或四氢大麻酚包合物结合时,血管内皮生长因子受体与血管内皮生长因子受体相互作用的结合自由能明显增加。具体来说,含有 THC 包合物的 VEGF-VEGFR 相互作用的结合自由能最高。分子动力学模拟研究表明,当 VEGFR 与姜黄素、姜黄素包涵复合物或 THC 包涵复合物结合时,VEGFR 中氨基酸残基的波动比与这些分子结合前的 VEGFR 蛋白结构要小。总之,这项研究表明,姜黄素和四氢大麻酚通过增强抗血管生成活性形成包涵复合物,在提高其抗癌潜力方面大有可为。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Formation of Inclusion Complex of Curcumin and Tetrahydrocurcumin Prevents Angiogenesis by Inhibiting VEGF Activity: An in-Silico Study
Curcumin and tetrahydrocurcumin (THC) are known for their anticancer properties, but limited solubility in water hinders their effectiveness against cancer. In this study, we conducted an in silico exploration of β-cyclodextrin's potential to form inclusion complexes with curcumin or THC. The aim of this study was to assess the potential of curcumin and THC inclusion complexes to inhibit vascular endothelial growth factor (VEGF) signaling pathway, a key element in carcinogenesis. The in silico analysis involved multiple stages, such as bioactive compound preparation, biological activity prediction, 3D structure retrieval of VEGF and VEGFR, protein-ligand docking, and visualization. The results of the study demonstrated that both the curcumin- and THC-inclusion complexes exhibit a lower requirement for binding free energy to interact with VEGFR compared to curcumin or THC molecules alone. When VEGFR binds with curcumin, the curcumin-inclusion complex, or the THC-inclusion complex before interacting with VEGF, there is a notable increase in the binding free energy for the VEGF-VEGFR interaction. Specifically, the presence of THC-inclusion complex demonstrates the highest binding free energy for the VEGF-VEGFR interaction. The molecular dynamic simulation study shows that when VEGFR binds with curcumin, curcumin-inclusion complex, or THC-inclusion complex, the fluctuation of amino acid residues in VEGFR decreases compared to the VEGFR protein structure before binding with these molecules. In conclusion, this study suggests that the formation of inclusion complexes holds considerable promise for enhancing the anticancer potential of curcumin and THC by augmenting their anti-angiogenic activity.
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来源期刊
Sains Malaysiana
Sains Malaysiana MULTIDISCIPLINARY SCIENCES-
CiteScore
1.60
自引率
12.50%
发文量
196
审稿时长
3-6 weeks
期刊介绍: Sains Malaysiana is a refereed journal committed to the advancement of scholarly knowledge and research findings of the several branches of science and technology. It contains articles on Earth Sciences, Health Sciences, Life Sciences, Mathematical Sciences and Physical Sciences. The journal publishes articles, reviews, and research notes whose content and approach are of interest to a wide range of scholars. Sains Malaysiana is published by the UKM Press an its autonomous Editorial Board are drawn from the Faculty of Science and Technology, Universiti Kebangsaan Malaysia. In addition, distinguished scholars from local and foreign universities are appointed to serve as advisory board members and referees.
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