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The structure of cyclohexene oxide (1) was built in the Maestro program (2014) and prepared for docking using LigPrep (2014).
The validated model and predicted active-site residues were used to perform docking studies, using the Maestro program from the SCHRODINGER™v10.1 software package to run the docking protocol.
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The initial structure thus obtained was refined by means of default parameters mentioned in protein preparation facility implemented in Maestro v9.0 and Impact program v5.5 (Schrödinger, Inc., New York, NY, 2009), in which the protonation states of residues were adjusted to the dominant ionic forms at pH 7.4.
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For docking calculations, the receptor and ligand structures were prepared using the Protein Preparation Workflow implemented in the Maestro graphical user interface of the Schrodinger program suite.
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