α-·β-·γ-环糊精对Temazepam手性识别的分子模拟筛选

Chiral Recognition of α-,β-and γ-Cyclodextrin to Temazepam by Computer Simulation Screening

在相同的模拟条件下,采用α-、β-和γ-CD作为手性拆分试剂,对Temazepam手性拆分进行了模拟研究。结果表明,不同大小的环糊精在识别Temazepam对映体分子时有不同的手性识别能力:α-CD>γ-CD>β-CD。说明在这3种环糊精中,α-CD最适合作为溶剂对Temazepam对映异构体进行拆分,计算机模拟筛选为今后合理选用手性拆分试剂提供了理论依据。

Under the same simulation conditions,Temazepam chiral separation was simulated and studied with α-,β-and γ-CD as the reagents.Results indicated that the cyclodextrin with different molecular sizes had different capacity in the chiral recognition of Temazepam enantiomers,which could be shown as α-CDγ-CDβ-CD.Among the three cyclodextrins,α-CD was the most suitable reagent for the separation of Temazepam enantiomers,computer simulation screening provided theoretical basis for the rational use of chiral separation reagents in the future.