Department of Pharmaceutics, College of Pharmacy, King Khalid University, Abha, 62529, Saudi Arabia.
Department of Genetics and Plant Breeding, Institute of Agriculture, Visva-Bharati University, Sriniketan, West Bengal, 731236, India.
Environ Sci Pollut Res Int. 2024 Jul;31(34):46462-46469. doi: 10.1007/s11356-023-25375-0. Epub 2023 Jan 31.
Breast cancer is a diverse female malignancy; its classification is based on clinical evidence and pathological elucidation. Large public drug screening data databases combined with transcriptome measures have helped develop predictive computational models. Breast cancer is frequent among women worldwide. Several genes increase breast cancer risk. The Mammalian Target of Rapamycin (popularly known as mTOR) is a risk factor mutated in numerous breast carcinoma types. This has caught the scientific community's focus, which is attempting to generate creative, potent, and bio-available ligands for future anti-cancer treatments to establish a practical therapeutic approach. mTOR is a protein kinase involved in cell proliferation, survival, metabolism, and immune response. Activating mTOR promotes cancer growth and spread. To generate a bioavailable and effective mTOR inhibitor, we used computer-aided drug design to study chromones and flavonoids, two naturally occurring chemicals with many biological activities. We used Curcuma longaderived tiny nano-molecules, which can be coated using liposomes to target mTOR to prevent breast cancer growth. The significant interactions of Curcumin were anticipated using molecular docking. It had the highest binding affinity at -12.26 kcal/mol. 100 nanoseconds of molecular dynamic modelling confirmed Curcumin and mTOR receptor interaction. Liposomes are a form of medicine carrier. To improve healthcare, more liposome-like nanostructures are being made. Nanostructures' interactions with living creatures are being studied. Half-life, tissue accumulation, and toxicity have been studied. Future medication distribution may use nanocarriers having a liposome-like form, enabling targeted nano-delivery. Curcumin's interaction with the active site increased the complex's structural stability during its expansion. Our results may help future investigations of Curcumin's efficacy as a possible lead treatment targeting mTOR receptors in breast cancer. Using Curcumin as a potential anti-cancer drug with lipid-coated nano-particles allows for tailored administration.
乳腺癌是一种女性恶性肿瘤，其分类基于临床证据和病理阐明。大型公共药物筛选数据数据库结合转录组测量已帮助开发预测计算模型。乳腺癌在全球女性中很常见。一些基因会增加乳腺癌的风险。雷帕霉素靶蛋白（通常称为 mTOR）是许多乳腺癌类型中突变的风险因素。这引起了科学界的关注，科学界正在努力为未来的癌症治疗生成创造性、有效和生物可用的配体，以建立一种实用的治疗方法。mTOR 是一种参与细胞增殖、存活、代谢和免疫反应的蛋白激酶。激活 mTOR 会促进癌症生长和扩散。为了生成生物可用和有效的 mTOR 抑制剂，我们使用计算机辅助药物设计研究了色酮和类黄酮，这两种具有许多生物活性的天然化学物质。我们使用姜黄衍生的微小纳米分子，这些分子可以用脂质体包裹，以靶向 mTOR 来阻止乳腺癌的生长。使用分子对接预测姜黄素的显著相互作用。它具有最高的结合亲和力为-12.26 kcal/mol。100 纳秒的分子动力学建模证实了姜黄素和 mTOR 受体的相互作用。脂质体是一种药物载体形式。为了改善医疗保健，正在制造更多类似脂质体的纳米结构。正在研究纳米结构与生物的相互作用。半衰期、组织积累和毒性已被研究。未来的药物分布可能会使用具有类似脂质体形式的纳米载体，实现靶向纳米递药。姜黄素与活性位点的相互作用增加了复合物在扩张过程中的结构稳定性。我们的结果可能有助于未来研究姜黄素作为针对乳腺癌中 mTOR 受体的潜在一线治疗药物的疗效。使用姜黄素作为一种具有脂质涂层纳米粒子的潜在抗癌药物，可以进行定制给药。
