Investigating the interactions of the chiral forms of Ibuprofen molecule with the lysozyme protein crystal

In pharmacological study the separation of the enantiomers of a racemic mixture is very important because only one enantiomers of a racemic drug has useful pharmacological activities. So investigating the interactions between chiral compounds and their sourronding materials is of great concern. The aim of this study is to assess the interactions of chiral forms of Ibuprofen molecule with the lysozyme protein crystal as a choice of the stationary phase of the chromatoghraphy column. Molecular Dynamics (MD) simulation method is used to predict the behavior of chiral forms of Ibuprofen molecules (S-Ibu and R-Ibu) with the lysozyme. Calculated radial distribution function (RDF) shows that both chiral forms of Ibuprofen molecule interact with different residues of lysozyme protein crystal but S-Ibu interaction is stronger and more efficient than R-Ibu. Also the number of hydrogen bonding for S-ibu is more than R-ibu which causes the less minimum distance between drug molecules and protein surface. Although the amount of dipole moment for both chiral forms of ibuprofen molecules during the simulation time is the same but the distribution of that along the z-axis for S-form is in the wide range rather than R-form. This study will be valuable to design more efficient and selective chiral membranes and chromatography column that are able to separate enantiomers of chiral species by selecting the effective protein crystals or essential residues.

کلیدواژه ها:

Chiral separation ، Enantiomers ، Racemic mixture ، Molecular dynamics simulation ، Dipole moment