Geetha P, Sivaram Amal J, Jayakumar R, Gopi Mohan C
Amrita Centre for Nanosciences and Molecular Medicine, Amrita Institute of Medical Sciences and Research Centre, Amrita Vishwa Vidyapeetham University, Kochi 682 041, India.
Amrita Centre for Nanosciences and Molecular Medicine, Amrita Institute of Medical Sciences and Research Centre, Amrita Vishwa Vidyapeetham University, Kochi 682 041, India.
Carbohydr Polym. 2016 May 20;142:240-9. doi: 10.1016/j.carbpol.2016.01.059. Epub 2016 Jan 29.
In silico modeling of the polymer-drug nanocarriers have now days became a powerful virtual screening tool for the optimization of new drug delivery systems. The interactions between amorphous chitin nanoparticles (AC-NPs) with three different types of anti-cancer drugs such as curcumin, docetaxel and 5-flurouracil were studied by integration of computational and experimental techniques. The drug entrapment and drug loading efficiency of these three drugs with AC-NPs were (98±1%), (77±2%), and (47±12%), respectively. Further, cytotoxicity and cellular uptake studies of drug loaded AC-NPs on Gastric adenocarcinoma (AGS) cells showed enhanced drug uptake and cancer cell death. In silico binding energy (BE) between AC-NPs with these anti-cancer drugs were studied by molecular docking technique. Computational drug's BEs are in excellent agreement with experimental AC-NPs drug loading (R(2)=0.9323) and drug entrapment (R(2)=0.9741) efficiencies. Thus, present integrated study revealed significant insight on chemical nature, strength, and putative interacting sites of anti-cancer drugs with AC-NPs.
如今，聚合物-药物纳米载体的计算机模拟已成为优化新型药物递送系统的强大虚拟筛选工具。通过整合计算和实验技术，研究了无定形几丁质纳米颗粒（AC-NPs）与三种不同类型抗癌药物（如姜黄素、多西他赛和5-氟尿嘧啶）之间的相互作用。这三种药物与AC-NPs的载药量和载药效率分别为（98±1%）、（77±2%）和（47±12%）。此外，载药AC-NPs对胃腺癌（AGS）细胞的细胞毒性和细胞摄取研究表明，药物摄取增加且癌细胞死亡。通过分子对接技术研究了AC-NPs与这些抗癌药物之间的计算机结合能（BE）。计算得到的药物结合能与实验测得的AC-NPs载药量（R(2)=0.9323）和载药效率（R(2)=0.9741）高度吻合。因此，目前的综合研究揭示了抗癌药物与AC-NPs的化学性质、强度和假定相互作用位点的重要信息。
