Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes

• Main Authors: Nutho,B., Khuntawee,W., Rungnim,C., Pongsawasdi,P., Wolschann,P., Karpfen,A., Kungwan,N., Rungrotmongkol,T.
• Format: Article
• Published: Beilstein-Institut Zur Forderung der Chemischen Wissenschaften 2015
• Subjects: Organic Chemistry
• Online Access: http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84920080053&origin=inward; http://cmuir.cmu.ac.th/handle/6653943832/38847
• Institution: Chiang Mai University

© 2014 Nutho et al; licensee Beilstein-Institut. In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nanopore of β-cyclodextrin (β-CD) at the molecular level using various theoretical approaches: molecular docking, molecular...