Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms
作者机构：Jiangsu Province Hi-Tech Key Laboratory for Biomedical ResearchSchool of Chemistry and Chemical EngineeringSoutheast UniversityNanjing 211189China
出 版 物：《Frontiers of Chemical Science and Engineering》 (化学科学与工程前沿(英文版))
年 卷 期：2023年第17卷第10期
页 面：1503-1515页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070305[理学-高分子化学与物理] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学]
基 金：This research received funding from the National Natural Science Foundation of China(Grant Nos.22278070 21978047 and 21776046)
主 题：insoluble drugs polymer inhibition crystallization crystal growth kinetics DFT calculations
摘 要：In this work,the influence of the initial chemical potential gradient,stirring speed,and polymer type on sulfamethoxazole(SMX)crystal growth kinetics was systematically investigated through density functional theory(DFT)calculations,experimental measurements and the two-step chemical potential gradient *** investigate the influence of different conditions on the thermodynamic driving force of SMX crystal growth,SMX solubilities in different polymer solutions were *** model polymers effectively improved SMX *** was further found that polyvinylpyrrolidone(PVP)and hydroxypropyl methyl cellulose(HPMC)played a crucial role in inhibiting SMX crystal ***,polyethylene glycol(PEG)promoted SMX crystal *** effect of the polymer on the crystal growth mechanisms of SMX was further analyzed by the two-step chemical potential gradient *** the system containing PEG 6000,crystal growth is dominated by the surface ***,in the system containing PEG 20000,crystal growth is dominated by both the surface reaction and *** addition,DFT calculations results showed that HPMC and PVP could form strong and stable binding energies with SMX,indicating that PVP and HPMC had the potential ability to inhibit SMX crystal growth.
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