文献类型：期刊文献

英文题名：Solubility Measurement and Dynamic Simulation Analysis of the Brivaracetam Form A in 12 Pure Solvents

作者：Wu, Yue[1,2];Shao, Jia-Hui[1,2];Zhu, Bin[1,2];Hong, Minghuang[1,2];Ren, Guo-Bin[1,2,3];Qi, Ming-Hui[1,2]

机构：[1]Shanghai Frontiers Sci Ctr Optogenet Tech Cell Met, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Minist Educ, Engn Res Ctr Pharmaceut Proc Chem, Lab Pharmaceut Crystal Engn & Technol, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China

年份：2025

卷号：70

期号：2

起止页码：1151

外文期刊名：JOURNAL OF CHEMICAL AND ENGINEERING DATA

收录：;EI(收录号：20250217659636);WOS:【SCI-EXPANDED(收录号:WOS:001391383200001)】；

基金：The work was supported by the National Natural Science Foundation of China (No. 22078094) and the Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism (Shanghai-Municipal Education Commission).

语种：英文

外文关键词：Hydrogen bonds - Molecular dynamics - Solubility

摘要：Presented are studies in which the solubility of the antiepileptic drug brivaracetam Form A was evaluated in 12 pure solvents through dynamic methods at different temperatures (from 278.15 to 328.15 K) under atmospheric pressures. The solubility of brivaracetam was found to increase with increasing temperature in all solvents, with the highest solubility observed in alcohols, followed by esters, ethers, and alkanes. Calculations were performed on the van der Waals forces between brivaracetam and the solvent molecules using molecular dynamics to elucidate the dissolution behavior of brivaracetam in various solvents. Further, the electrostatic interaction from the hydrogen bonding energy of brivaracetam in different solvents was calculated, and the sum of the van der Waals interaction and the electrostatic component of the hydrogen bond energy was proposed to explain and predict the solubility of brivaracetam in various solvents. The larger the value is, the greater the solubility will be.