基于电子过渡,分子反应性,结合和稳定性的本兹尼达的晶选
Tirth Raj Paneru1,2,3, Manoj Kumar Chaudhary4, Bhawani Datt Joshi5
1Department of General Science, Far Western University, Mahendranagar, 10400, Nepal.
Journal of molecular modeling
|October 15, 2024
概括
使用量子化学对尼达 (BZN) 共晶体进行计算选,确定BZN-酸共晶体具有最强的键. 与单独使用BZN相比,这些BZN共晶体表现出更好的物理化学特性.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 制药科学 制药科学
背景情况:
- 活性药物成分 (API) 的晶选对于提高生物可用性,稳定性和可溶性至关重要.
- 用各种含有碳酸基的共同形成物来研究本兹尼达 (BZN) API 共同晶体.
研究的目的:
- 通过与四个协同形成物进行结合来计算评估尼达 (BZN) API的共晶选.
- 确定联相互作用对BZN共晶性能的强度和影响.
主要方法:
- 密度函数理论 (DFT) 计算使用B3LYP混合函数和6-311+G(d,p) 基础设置在高斯 16.
- 使用热力学概率,ESP,QTAIM和NBO分析分析键强度的分析.
- 通过TD-DFT进行UV-Vis吸收光谱分析,以评估溶剂效应.
主要成果:
- 与其他共同形成物相比,BZN-酸共晶体表现出最强的O-H...N结相互作用.
- 发现O-H...N相互作用比C-H...O相互作用更有益,ESP分析证实了这一点.
- 与BZN API相比,BZN共晶体显示出更好的物理化学特性,包括增强的电子过渡特性.
结论:
- 计算选有效地确定了BZN-酸作为具有优越键的有前途的共晶体.
- 同结晶显著增强了本兹尼达的物理化学性质.
- 量子化学计算为制药共晶体的设计和开发提供了宝贵的见解.
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