Molecular Recognition by beta-Cyclodextrin Derivatives: FEP vs MM / PBSA Study

Authors: Bea I.; cervello E.; Kollman P.A.; jaime C.

Source: Combinatorial Chemistry & High Throughput Screening, Volume 4, Number 8, December 2001 , pp. 605-611(7)

Publisher: Bentham Science Publishers

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Abstract:

The complexation of p-tert-butylphenyl p-tert-butylbenzoate, N- (p-tert-butylphenyl)-p-tert-butylbenzamide and a bisadamantyl-phosphate derivative with a beta-cyclodextrin derivative formed by two cyclodextrin units linked by a disulfide bridge on one of the C6 atoms have been studied by computational methods (free energy perturbation (FEP) and Molecular Mechanics / Poisson Bolzmann Surface Area (MM / PBSA)). The calculated relative free energies of the amide and ester are in good agreement with experiment only for MM / PBSA and not for FEP. Only MM / PBSA was applied to the bisadamantyl-phosphate complex and its calculated association free energy was calculated to be similar to that of the ester, which is consistent with the experimental tendencies.

Keywords: beta Cyclodextrin Derivatives; methods free energy perturbation fep; Molecular Mechanics / Poisson Bolzmann Surface Are; Molecular dynamics

Language: English

Document Type: Review article

DOI: 10.2174/1386207013330689

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