Department of Chemistry, Gurukul Kangri Vishwavidyalaya, Haridwar, Uttrakhand, India.
Sci Rep. 2020 Dec 15;10(1):21977. doi: 10.1038/s41598-020-77540-x.
In this work we report the results acquired from molecular dynamics simulations as well as the optimization of different generations of polyamidoamine dendrimer. The analysis data revealed synthesized dendrimer as a suitable nanostructured candidate suitable for neutral as well as charged molecule delivery due to the presence of both electrostatic potential and van der Waals forces. The methyl ester terminating groups of half-generation dendrimers with characteristic IR peaks for carbonyl at 1670.41 cm tends to shift to 1514.17 cm on conversion to amide group of full-generation dendrimer. The study includes the usage of detailed analysis, demonstrating how molecular dynamics affect the dendrimer complexation. The present investigations provide an unprecedented insight into the computational and experimental system that may be of general significance for the clinical application of dendrimers.
在这项工作中，我们报告了分子动力学模拟的结果以及不同代聚酰胺-胺树枝状大分子的优化结果。分析数据表明，合成的树枝状大分子由于同时存在静电势和范德华力，是一种适合中性和带电分子输送的合适的纳米结构候选物。半代树枝状大分子的甲酯封端基团具有特征的羰基 IR 峰在 1670.41 cm 处，在转化为全代树枝状大分子的酰胺基团时趋于向 1514.17 cm 移动。该研究包括详细分析的使用，展示了分子动力学如何影响树枝状大分子的络合。本研究为计算和实验系统提供了前所未有的深入了解，这对于树枝状大分子的临床应用可能具有普遍意义。
