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Molecular simulation of structure and loading‐drug character of poly(propylene‐ co ‐γ‐butyrolactone carbonate)
Author(s) -
Lu Lingbin,
Liu Suqin,
Huang Kelong
Publication year - 2007
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.26305
Subject(s) - molecule , propylene carbonate , reciprocity (cultural anthropology) , materials science , molecular dynamics , asymmetric carbon , microstructure , polymer chemistry , chemical engineering , stereochemistry , computational chemistry , chemistry , organic chemistry , composite material , alkyl , social psychology , psychology , electrode , engineering , electrochemistry
Based on COMPASS forcefield, the relationship between microstructure and macroscopic properties of poly(propylene‐ co ‐γ‐butyrolactone carbonate) (PPCG) was investigated by “Materials Studio” simulation soft successfully for the first time. The results of simulation showed that the molecular chain of PPCG was flexible. Degradable carbonic and carboxylic ester groups were distributed outside the PPCG cell. Furthermore, the structure of microphase separation was observed in PPCG cell. The “Materials Studio” also simulated and calculated the reciprocity between PPCG and caffeine molecule. It was further found that the caffeine molecule was selectively distributed among the segment of carbon dioxide (CO 2 ) rather than the segment of γ‐butyrolactone (GBL). So the microphase separation structure of PPCG can be applied to the self‐assembly of drug molecule. And the conclusion offered a theoretical basis for the self‐assembly behavior of drug molecule. In a word, the results of molecular simulation not only verified the experimental conclusions, but also showed a clear description of the relationships between molecular structure and macroscopic properties of PPCG. Moreover, it offered a reference for studying the reciprocity between carrier and drug molecule further. © 2007 Wiley Periodicals, Inc. J Appl Polym Sci 2008