酮洛芬对映异构体的计算机模拟

Computer Simulation Study on the Enantiomers of Ketoprofen

采用Hyperchem8.0计算酮洛芬对映异构体的分子结构及能量,证明(S)-布洛芬的能量比(R)-酮洛芬略低。以(S)-酮洛芬为模板分子,4-乙烯吡啶(4-VP)、丙烯酰胺(AM)及α-甲基丙烯酸(MAA)为功能单体,模拟及探讨不同功能单体对酮洛芬的结合能,结果显示4-VP与模板分子所形成复合物的结合能较AM略大,模型稳定性和预测能力俱佳,为混旋酮洛芬的拆分打下了理论基础。

The optimal geometry configurations, energies of Ketoprofenwere simulated by Hyperchem8.0 software, the results indicated that the energy of S-Ketoprofenslightly below the R-Ketoprofen energy. A molecular simulation method for molecularly imprinted polymerization system using S-Ketoprofen as template and 4-vinyl pyridine （4-VP）,methacrylicacid （MAA） and acrylicamide （AM） as functional monomers was presented. The optimal geometry configuration, energy, reaction ratio and binding energy of thepre-polymerization systems were simulated by a semi-empirical method （PM3） and Amber MM methods with Hyperchem8.0 software. The results show that MAA gives stronger bonding interaction with S-Ketoprofethan other monomer molecules studied. The model with good stability and predictability, and it provided valuable basic data for designing and optimizing treatment process.