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量子DFT研究使用原始和功能化奇托桑纳米颗粒对法维皮拉维尔药物输送的研究

Sheyda Ataei¹, Ebrahim Nemati-Kande², Aidin Bahrami¹

¹Department of Physical Chemistry, Faculty of Chemistry, Urmia University, Urmia, Iran.

Scientific reports

|December 11, 2023

概括

这项研究探讨了使用奇托桑纳米颗粒来输送法维皮拉维尔治疗COVID-19. 原始和功能化纳米颗粒显示了不同的药物吸附,原始酸盐通过键表现出最强的相互作用.

科学领域:

计算化学计算化学
纳米技术纳米技术
药理学药理学是指药理学的学科.

背景情况:

由于COVID-19的流行,需要新的药物输送系统来进行有效的治疗.
费维皮拉维尔 (FP) 是一种已批准用于COVID-19的抗病毒药物,需要优化输送方法.
(Chit) 纳米粒子 (NP) 为药物输送应用提供生物相容性和可调节性质.

研究的目的:

为了研究原始和功能化奇托桑纳米颗粒的潜力,用于Favipiravir药物输送.
通过计算来评估法维皮拉维尔与各种奇托桑纳米粒子配方之间的相互作用.
为设计先进的药物输送系统提供见解,以减轻COVID-19症状.

主要方法:

量子力学密度函数理论 (DFT) 在水性介质中的B3LYP-D3 (BJ)/6-311+g (d,p) 水平上的计算.
使用分子中的原子量子理论 (QTAIM),自然键轨道 (NBO),状态密度 (DOS),边界轨道和非共价相互作用分析来分析相互作用.
在Favipiravir和原始/功能化奇多纳米颗粒之间的吸附能量和相互作用强度的评估.

主要成果:

费维皮拉维尔对基托纳米颗粒的吸附主要通过键形成发生.
清洁的基托桑纳米颗粒表现出最高的吸附能量 (-18.15 kcal/mol) 与Favipiravir.
功能化素纳米粒子,特别是N-酸和O-酸变体,显示吸附能量的减少,表明范德瓦尔斯相互作用较弱.

结论:

素纳米颗粒是Favipiravir药物输送的有希望的载体,相互作用强度可通过功能化调整.
素纳米颗粒的生物相容性和无毒性,加上受控释放能力,支持它们的治疗潜力.
这项研究为开发有效的Favipiravir-chitosan纳米粒子系统来对抗COVID-19提供了一个计算指南.

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