Exploring the inclusion interaction of estradiol with β-CD and HP-β-CD with the help of molecular dynamics simulation as well as multi-spectroscopic approaches.

The inclusion behaviors of estradiol with β-CD and HP-β-CD were characterized using molecular dynamics simulation combined with multi-spectroscopic approaches. The findings revealed that estradiol enclosed into the cavity of β-CD and HP-β-CD and produced the estradiol-β-CD and estradiol-HP-β-CD complexes with the stoichiometry of 1:1. The association constants of the estradiol-β-CD and estradiol-HP-β-CD complexes were 3.14 × 104 and 3.22 × 104 M-1 at 298 K, respectively, which declined with rising temperature. The analysis results of thermodynamic parameters confirmed that the dominate interaction forces were the hydrophobic and hydrogen-bonding interactions for stabilizing the estradiol-β-CD complex, and were the hydrogen bonding interaction and van der Waals forces for stabilizing the estradiol-HP-β-CD complex. Moreover, it was confirmed from the results of molecular modeling that estradiol inserted into the hydrophobic cavity of β-CD and HP-β-CD and form a stable estradiol-CD complexes. And, it is also observed that the phenyl moiety in estradiol is almost parallel to the central axis of β-CD and HP-β-CD, and the phenyl moiety was located on wider rim of β-CD and HP-β-CD.Copyright © 2021 Elsevier B.V. All rights reserved.

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Zhen-Yi Lin, Xiao-Xuan Wang, Song-Bo Kou, Jie-Hua Shi. Exploring the inclusion interaction of estradiol with β-CD and HP-β-CD with the help of molecular dynamics simulation as well as multi-spectroscopic approaches. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2022 Mar 15;269:120764

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PMID: 34954480

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