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A systematic docking approach. Application to the α-cyclodextrin/phenyl-ethanol complex

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Abstract

A new approach for systematic docking is applied to the structure of the α-cyclodextrin/phenyl-ethanol complex. This methodology includes systematic scanning of the possible guest positions, clustering of low energy structures into families and final refinement using molecular mechanics. The clustering was performed on internal parameters of the complex by a program named PROXIM based on a very simple proximity criterion. This program organized nearly 30 000 structures into about 100 families. Thirty conformations have been considered (10 and 20 for the complexation on the primary and secondary face respectively), the two forms of complexation encountered in the crystal packing yield the lowest energy combination.

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Authors and Affiliations

  1. Laboratoire de Physico-Chimie des Macromolécules rue de la Géraudière, INRÁ Nantes, BP 527-44026, Nantes Cedex 03, France

    V. Tran, M. M. Delage & A. Buléon

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  1. V. Tran
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  2. M. M. Delage
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  3. A. Buléon
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Tran, V., Delage, M.M. & Buléon, A. A systematic docking approach. Application to the α-cyclodextrin/phenyl-ethanol complex. J Incl Phenom Macrocycl Chem 14, 271–284 (1992). https://doi.org/10.1007/BF01045986

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  • DOI: https://doi.org/10.1007/BF01045986

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