首页|Exploring the inclusion interaction of estradiol with beta-CD and HP-beta-CD with the help of molecular dynamics simulation as well as multi-spectroscopic approaches
Exploring the inclusion interaction of estradiol with beta-CD and HP-beta-CD with the help of molecular dynamics simulation as well as multi-spectroscopic approaches
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NSTL
Elsevier
The inclusion behaviors of estradiol with beta-CD and HP-beta-CD were characterized using molecular dynamics simulation combined with multi-spectroscopic approaches. The findings revealed that estradiol enclosed into the cavity of beta-CD and HP-beta-CD and produced the estradiol-beta-CD and estradiol-HP-beta-CD complexes with the stoichiometry of 1:1. The association constants of the estradiol-beta-CD and estradiol-HP-beta-CD complexes were 3.14 x 10(4) and 3.22 x 10(4) 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-beta-CD complex, and were the hydrogen bonding interaction and van der Waals forces for stabilizing the estradiol-HP-beta-CD complex. Moreover, it was confirmed from the results of molecular modeling that estradiol inserted into the hydrophobic cavity of beta-CD and HP-beta-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 beta-CD and HP-beta-CD, and the phenyl moiety was located on wider rim of beta-CD and HP-beta-CD. (C) 2021 Elsevier B.V. All rights reserved.
NSTL
Elsevier
