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

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

Volume: 4 Issue: 8

Author(s): I. Bea, E. cervello, P. A. Kollman and C. jaime

Affiliation:

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

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.

Cite this article as:

Bea I., cervello E., Kollman A. P. and jaime C., Molecular Recognition by beta-Cyclodextrin Derivatives: FEP vs MM / PBSA Study, Combinatorial Chemistry & High Throughput Screening 2001; 4 (8) . https://dx.doi.org/10.2174/1386207013330689