Shi Xinyuan

Development of Mesoscopic Simulation Studies on Nonionic Block Copolymer Surfactants

Abstract Nonionic block copolymer surfactants, possessing a low stimulation and a low toxicity, have been widely used as pharmaceutical excipients. Studies are conducted on surfactants mainly through experiments. However, through this method, it is difficult to study the solubilization mechanism of surfactants. Mesoscopic simulation, with a shorter period and a lower cost, was beneficial for the study of mechanisms; provided guidelines for experiments and applications; and was, thus, favored by researchers. In recent years, numerous studies have been carried out on nonionic block copolymer surfactants. This article reviewed the effect of mesoscopic simulations on nonionic block copolymer surfactants, aiming at providing an effective method for the study on the mechanism and application of nonionic block copolymer surfactants.

Design and Development of Pharmaceutical Excipients Database

Abstract Pharmaceutical excipients database (PED) was established on the basis of MDL ISIS/Base Database Management System (DMS). Currently, 270 pharmaceutical excipients were included. The pharmaceutical excipients database consists of three tables. The first table is basic information that contains 17 attributes in total, such as Chinese and English names of excipients and so on. The second table is the basic property table that contains physical and chemical properties and so on. There are 11 attributes in total. The third table is the computed property that was calculated by the Synthia module of Materials Studio 4.1. The PED not only provides great convenience for the query of pharmaceutical excipients, but also serves as a data mining platform for the pharmaceutical excipients.

Effect of Shear Rate on the Aggregation Behavior of Self-Aggregated Glycyrrhizin Micelles by MesoDyn

Abstract MesoDyn has been carried out to elaborate the micellar properties of natural surfactant glycyrrhizin which is frequently used in traditional Chinese medicine (TCM). The effect of shear rate on the aggregation behavior of glycyrrhizin has been investigated. The results showed that the critical micelle concentration (CMC) of glycyrrhizin increased with the addition of shear rate. And the glycyrrhizin aggregation transformed from spherical micelle to cylindrical micelle as the increase of shear rate. Furthermore, the aggregation behavior of the as-formed micelle was not stable to the change of shear rate. Removal of shear rate was unable to recover the micelle completely in the changing process of shear rate. The simulation results provide mesoscopic information for the solubilization of poorly water-soluble drug, and at the same time provide guidance for high efficient experiments.