title: Preparation, spectroscopy and molecular modelling studies of the inclusion complex of cordycepin with cyclodextrins.
abstract: The inclusion complexes of cordycepin with cyclodextrins (CDs) were prepared, the resultant complexes were characterised by UV-vis, FTIR, DSC, SEM, XRD, ESI-MS and proton nuclear magnetic resonance spectroscopy ((1)H NMR). The stoichiometry was established using a Job plot and the inclusion mechanism was clarified using molecular dynamic simulations. Molecular modelling calculations have been carried out to rationalise the experimental findings and predict the stable molecular structure of the inclusion complex. The stability of the inclusion complexes were confirmed by energetic and thermodynamic properties (ΔE, ΔH, ΔG and ΔS) and HOMO, LUMO orbital. The 1:1 binding model of complexes were visually proved by ESI-MS experiment. Our results showed that the purine group of cordycepin molecule was deeply inserted into the cavity of CDs.
authors: Key Laboratory of Medicinal Chemistry for Natural Resource (Yunnan University), Ministry Education, School of Chemical Science and Technology, Yunnan University, Kunming 650091, PR China.
authors: Jian-Qiang
authors: JQ
authors: Zhang
authors: Key Laboratory of Medicinal Chemistry for Natural Resource (Yunnan University), Ministry Education, School of Chemical Science and Technology, Yunnan University, Kunming 650091, PR China.
authors: Di
authors: D
authors: Wu
authors: Key Laboratory of Medicinal Chemistry for Natural Resource (Yunnan University), Ministry Education, School of Chemical Science and Technology, Yunnan University, Kunming 650091, PR China.
authors: Kun-Ming
authors: KM
authors: Jiang
authors: Key Laboratory of Medicinal Chemistry for Natural Resource (Yunnan University), Ministry Education, School of Chemical Science and Technology, Yunnan University, Kunming 650091, PR China.
authors: Da
authors: D
authors: Zhang
authors: Central Laboratory, The First Hospital Affiliated Yunnan University of Traditional Chinese Medicine, Kunming 650021, PR China.
authors: Xi
authors: X
authors: Zheng
authors: Central Laboratory, The First Hospital Affiliated Yunnan University of Traditional Chinese Medicine, Kunming 650021, PR China.
authors: Chun-Ping
authors: CP
authors: Wan
authors: Key Laboratory of Medicinal Chemistry for Natural Resource (Yunnan University), Ministry Education, School of Chemical Science and Technology, Yunnan University, Kunming 650091, PR China.
authors: Hong-You
authors: HY
authors: Zhu
authors: Key Laboratory of Medicinal Chemistry for Natural Resource (Yunnan University), Ministry Education, School of Chemical Science and Technology, Yunnan University, Kunming 650091, PR China.
authors: Xiao-Guang
authors: XG
authors: Xie
authors: Key Laboratory of Medicinal Chemistry for Natural Resource (Yunnan University), Ministry Education, School of Chemical Science and Technology, Yunnan University, Kunming 650091, PR China. Electronic address: jinyi@ynu.edu.cn.
authors: Yi
authors: Y
authors: Jin
authors: Key Laboratory of Medicinal Chemistry for Natural Resource (Yunnan University), Ministry Education, School of Chemical Science and Technology, Yunnan University, Kunming 650091, PR China. Electronic address: linjun@ynu.edu.cn.
authors: Jun
authors: J
authors: Lin
mesh_terms: D003505:Cyclodextrins / Q000737:chemistry*; D003839:Deoxyadenosines / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D013058:Mass Spectrometry; D056004:Molecular Dynamics Simulation; D008970:Molecular Weight; D012995:Solubility; D017550:Spectroscopy, Fourier Transform Infrared; D013499:Surface Properties
chemical_list: D003505:Cyclodextrins; D003839:Deoxyadenosines; C058120:cordycepin
keywords: Characterisation; Cordycepin; Cyclodextrins; Inclusion complex; Molecular modelling