摘要
运用分子动力学和MM-PBSA相结合的方法预测β-环糊精和雌二醇包结模式。通过MD轨迹分析,不论是A-up取向还是D-up取向,雌二醇都可以和β-CD形成稳定的包结;通过氢键占有率的分析,发现β-CD的构象发生一定程度的变化。MM-PBSA计算结果表明,A-up取向包结自由能更低,为优势包结模式。进一步分析各个能量项可得,范德华相互作用能为包结的主要驱动力。
The possible binding mode between β-cyclodextrin （β-CD） and estradiol was predicted by using molecular dynamics （MD） and MM-PBSA （ molecular mechanics/Poisson Boltzmann surface area） method. Both A-up orientation and D-up orientation of estradiol could form stable complexes with β-CD based on MD trajectory analysis. The conformation of β-CD had some extent change by investigating the occupation of hydrogen bonds of β-CD. The computed results by MM-PBSA technique showed that the bind free energy of A-up orientation was lower than that of D-up orientation, therefore A-up orientation belonged to preferential binding mode. By further analyzing each energy item, it could be obtained that van der Waals＇interaction energy was the main driving force for complex.
出处
《安徽农业科学》
CAS
北大核心
2008年第29期12557-12559,共3页
Journal of Anhui Agricultural Sciences
基金
南京农业大学青年科技创新基金(KJ07033)
