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瓦尔萨坦/2-阿米诺皮里丁共态系统:通过密度函数理论计算的制备,表征和超分子结构模拟

Linjie Wang¹, Chunan Du¹, Yang Yang¹

¹School of Chemical Engineering, Shandong Institute of Petroleum and Chemical Technology, Dongying 257061, China.

Molecules (Basel, Switzerland)

|November 27, 2024

概括

这项研究使用溶剂蒸发开发出一种稳定的共同形态瓦尔萨坦 (VAL) 和2-阿米诺皮里丁 (2-AP) 配方. 1:2的比率显著提高了VAL的溶解性和溶解,为不溶性药物提供了一个有前途的方法.

科学领域:

制药科学制药科学
材料科学材料科学材料科学
计算化学的计算化学

背景情况:

瓦尔萨坦 (VAL) 是一种BCSII类药物,具有较差的溶解性,限制了其生物利用性.
同形态系统提供了一种提高难以溶解药物的可溶性和溶解性的策略.

研究的目的:

为了提高溶解度并发现使用2-阿米诺皮里丁 (2-AP) 的瓦尔萨坦 (VAL) 稳定的共同形态形式.
研究共形系统的分子间相互作用和超分子结构.
评估准备的同形系统的溶解增强.

主要方法:

溶剂蒸发技术,以不同的摩尔比率 (2:1, 1:1, 1:2) 制备VAL/2-AP同形系统.
使用PXRD,DSC,FTIR和拉曼光谱进行了表征.
在0.1 N HCl和水中的可溶性和溶解性研究.
密度功能理论 (DFT) 计算用于分子间连接和振动模式模拟.

主要成果:

成功制备了一种稳定的VAL/2-AP同形系统,其摩尔比为1:2.
溶解度和溶解度的显著改善:在0.1 N HCl中增加4.5倍,在水中增加15.6倍,以1:2的比例.
DFT计算支持了实验结果,确定了trimer 1作为最可能的配置.

结论:

共同形态系统,特别是VAL/2-AP (1:2比率),是提高不溶性药物的可溶性和生物利用性的可行策略.
拟议的基于DFT的模拟方法为结系统的超分子结构提供了有价值的见解.

关键词:

在 DFT 方面,它是最重要的.同形态的同形态.分子间的连接性是分子间的连接性.超级分子超级分子瓦尔萨坦是一种瓦尔萨坦.

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