Hathout Rania M, El-Ahmady Sherweit H, Metwally AbdelKader A
a Faculty of Pharmacy, Department of Pharmaceutics and Industrial Pharmacy , Ain Shams University , Cairo , Egypt.
b Faculty of Computer and Information Sciences , Bioinformatics Program, Ain Shams University , Cairo , Egypt.
Nat Prod Res. 2018 Dec;32(24):2873-2881. doi: 10.1080/14786419.2017.1385017. Epub 2017 Oct 12.
The current study introduces a new idea of utilising several bio/chemoinformatics tools in comparing two bio-similar natural molecules viz. curcumin and bisdemethoxycurcumin (BDMC) in order to select a potential nose-to-brain remedy for Alzheimer disease. The comparison comprised several bio/chemo informatics tools. It encompassed all levels starting from loading the drug in a certain carrier; PLGA nanoparticles, to the biopharmaceutical level investigating the interaction with mucin and inhibition of P-gp blood-brain barrier efflux pumps. Finally, the therapeutic level was investigated by studying the interaction with pharmacological targets such as amyloid peptide plaques and cyclooxygenase2 enzyme responsible for the inflammatory reactions of the studied disease. The comparison revealed the superiority of curcumin over BDMC. Five new analogues were also hypothesised where diethoxybisdemethoxycurcumin was recommended as a superior molecule. This work introduced the virtual utilisation of bio/chemo informatics tools as a reliable and economic alternative to the exhausting and resources-consuming wet-lab experimentation.
当前的研究引入了一种新的思路，即利用多种生物/化学信息学工具来比较两种生物相似的天然分子，即姜黄素和双去甲氧基姜黄素（BDMC），以便为阿尔茨海默病选择一种潜在的鼻脑靶向治疗药物。该比较涉及多种生物/化学信息学工具。它涵盖了从将药物装载到特定载体（聚乳酸-羟基乙酸共聚物纳米颗粒）开始的各个层面，到生物药剂学层面，研究与粘蛋白的相互作用以及对P-糖蛋白血脑屏障外排泵的抑制作用。最后，通过研究与药理靶点（如淀粉样肽斑块和负责所研究疾病炎症反应的环氧化酶2酶）的相互作用来考察治疗层面。比较结果显示姜黄素优于BDMC。还提出了五个新的类似物，其中二乙氧基双去甲氧基姜黄素被推荐为一种更优的分子。这项工作引入了生物/化学信息学工具的虚拟应用，作为一种可靠且经济的替代方案，以取代耗时且耗费资源的湿实验室实验。
