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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 1
BKCSDE 24(1)
January 20, 2003 

Molecular Modeling of the Chiral Recognition of Propranolol Enantiomers by a b-Cyclodextrin
Hyunmyung Kim, Karpjoo Jeong, Sangsan Lee, Seunho Jung
Chiral discrimination, Monte Carlo docking, Molecular dynamics simulations, b-Cyclodextrin, Propranolol
Enantioselectivity of the propranolol on b-cyclodextrin was simulated by molecular modeling. Monte Carlo (MC) docking and molecular dynamics (MD) simulations were applied to investigate the molecular mechanism of enantioselective difference of both enantiomeric complexes. An energetic analysis of MC docking simulations coupled to the MD simulations successfully explains the experimental elution order of propranolol enantiomers. Molecular dynamics simulations indicate that average energy difference between the enantiomeric complexes, frequently used as a measure of chiral recognition, depends on the length of the simulation time. We found that, only in case of much longer MD simulations, noticeable chiral separation was observed.
95 - 98
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