机构：[1]The First Dongguan Affiliated Hospital, Guangdong Medical University, Dongguan 523710, China[2]State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences (ICMS), University of Macau, Macau 999078, China[3]Key Laboratory of Big Data Mining and Precision Drug Design of Guangdong Medical University, Key Laboratory of Computer-Aided Drug Design of Dongguan City, Key Laboratory for Research and Development of Natural Drugs of Guangdong Province, School of Pharmacy, Guangdong Medical University, Dongguan 523808, China[4]Department of Clinical Laboratory, The Sixth Affiliated Hospital of Sun Yat-sen University, Guangzhou 510655, China中山大学附属第六医院
Surfactants and cosolvents are often combined to solubilize insoluble drugs in commercially available intravenous formulations to achieve better solubilization. In this study, six marketed parenteral formulations with surfactants and cosolvents were investigated on the aggregation processes of micelles, the structural characterization of micelles, and the properties of solvent using molecular dynamics simulations. The addition of cosolvents resulted in better hydration of the core and palisade regions of micelles and an increase in both radius of gyration (R-g) and the solvent accessible surface area (SASA), causing a rise in critical micelle concentration (CMC), which hindered the phase separation of micelles. At the same time, the presence of cosolvents disrupted the hydrogen bonding structure of water in solution, increasing the solubility of insoluble medicines. Therefore, the solubilization mechanism of the cosolvent and surfactant mixtures was successfully analyzed by molecular dynamics simulation, which will benefit future formulation development for drug delivery.
基金：
This research was funded by the National Natural Science Foundation of China (grant
no. 31770774) and the Key Discipline Construction Project of Guangdong Medical University (grant
no. 4SG22004G).
第一作者机构：[1]The First Dongguan Affiliated Hospital, Guangdong Medical University, Dongguan 523710, China[2]State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences (ICMS), University of Macau, Macau 999078, China[3]Key Laboratory of Big Data Mining and Precision Drug Design of Guangdong Medical University, Key Laboratory of Computer-Aided Drug Design of Dongguan City, Key Laboratory for Research and Development of Natural Drugs of Guangdong Province, School of Pharmacy, Guangdong Medical University, Dongguan 523808, China
共同第一作者：
通讯作者：
通讯机构：[1]The First Dongguan Affiliated Hospital, Guangdong Medical University, Dongguan 523710, China[3]Key Laboratory of Big Data Mining and Precision Drug Design of Guangdong Medical University, Key Laboratory of Computer-Aided Drug Design of Dongguan City, Key Laboratory for Research and Development of Natural Drugs of Guangdong Province, School of Pharmacy, Guangdong Medical University, Dongguan 523808, China
推荐引用方式(GB/T 7714)：
He Meiqi,Zheng Wenwen,Wang Nannan,et al.Molecular Dynamics Simulation of Drug Solubilization Behavior in Surfactant and Cosolvent Injections[J].PHARMACEUTICS.2022,14(11):doi:10.3390/pharmaceutics14112366.
APA：
He, Meiqi,Zheng, Wenwen,Wang, Nannan,Gao, Hanlu,Ouyang, Defang&Huang, Zunnan.(2022).Molecular Dynamics Simulation of Drug Solubilization Behavior in Surfactant and Cosolvent Injections.PHARMACEUTICS,14,(11)
MLA：
He, Meiqi,et al."Molecular Dynamics Simulation of Drug Solubilization Behavior in Surfactant and Cosolvent Injections".PHARMACEUTICS 14..11(2022)
