Nanoparticle-facilitated drug delivery forms the core of medicine nowadays with the drug being delivered right at the target, reducing side effects and enhancing therapeutic value. Nanoparticles derived from natural compounds are further a point of focus being biocompatible and safe by and large. In this study, we have performed HF/6-31G calculations coupled with intermolecular interaction calculations and nanoscale molecular dynamics simulations to investigate self-assemblage in curcumin induced by trigonelline. Similar to recently reported self-assemblage in curcumin induced by sugar, trigonelline, a natural antidiabetic derived from fenugreek, can also induce auto-catalyzed self-assemblage in curcumin to form nanoparticles. It has been shown that these nanoparticles may be utilized for the delivery of drugs with severe side effects especially for diabetic patients with triple benefit of being antidiabetic, biocompatible and safe. As an example, carriage of antidiabetic drug pioglitazone and anticancer drug taxol have been depicted utilizing nanoparticles of curcumin and trigonelline. Twenty five taxol molecules could be comfortably carried in a 50 nm nanoparticle with an average overall root mean square deviation of 2.89 Å with reference to initial positions. For the first time, this study shows the possibility of developing antidiabetic nanoparticles with plethora of opportunities for diabetic patients. The study is expected to motivate experimental verification and has a long lasting impact in medicinal chemistry.

纳米颗粒促进药物递送是当今医学的核心，药物被准确地递送到靶点，减少副作用，提高治疗价值。源自天然化合物的纳米颗粒进一步成为生物相容性和安全性的焦点。在这项研究中，我们进行了 HF/6-31G 计算以及分子间相互作用计算和纳米级分子动力学模拟，以研究葫芦巴碱诱导的姜黄素自组装。与最近报道的糖诱导姜黄素自组装类似，葫芦巴中的天然抗糖尿病药葫芦巴碱也可以诱导姜黄素自催化自组装形成纳米颗粒。已经表明，这些纳米颗粒可用于递送具有严重副作用的药物，特别是对于具有抗糖尿病、生物相容性和安全性三重益处的糖尿病患者。例如，抗糖尿病药物吡格列酮和抗癌药物紫杉醇已被描述为使用姜黄素和葫芦巴碱的纳米颗粒。25 个紫杉醇分子可以舒适地携带在 50 nm 纳米颗粒中，相对于初始位置，平均总均方根偏差为 2.89 Å。这项研究首次显示了开发抗糖尿病纳米颗粒的可能性，为糖尿病患者提供了过多的机会。该研究有望激发实验验证，并对药物化学产生持久的影响。