Encapsulation of alpha-mangostin and hydrophilic beta-cyclodextrins revealed by all-atom molecular dynamics simulations

• Main Authors: Wiparat Hotarat, Sarunya Phunpee, Chompoonut Rungnim, Peter Wolschann, Nawee Kungwan, Uracha Ruktanonchai, Thanyada Rungrotmongkol, Supot Hannongbua
• 格式: 雜誌
• 出版: 2019
• 主題: Chemistry; Materials Science; Physics and Astronomy
• 在線閱讀: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85066316027&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/65474

© 2019 The binding affinity of α-mangostin (MGS) inside β-cyclodextrin (βCD) and two of its derivatives, 2,6-dimethyl-β-cyclodextrin (DMβCD) and 2-hydroxypropyl-β-cyclodextrin, hereafter referred to non-specifically as “CDs”, was investigated using molecular dynamics simulations. The reaction pathwa...