Separation of Flexible Enantiomers Using Shear Flow

Area of Science:

• Chiral chemistry
• Physical chemistry
• Computational chemistry

Background:

• Mechanical separation of enantiomers offers an alternative to synthetic routes.
• Shear flow-induced solution vorticity can separate chiral objects based on fluid interactions.
• Molecular pitch theory characterizes chiral-fluid interactions and predicts shear-induced separation.

Purpose of the Study:

• To investigate the impact of molecular flexibility on the molecular pitch framework for enantiomer separation.
• To evaluate the enantiomeric separation potential of bicalutamide and montelukast sodium using molecular dynamics.
• To assess the influence of solvent and shearing on flexibility-induced pitch distributions.

Main Methods:

• Molecular dynamics simulations were employed to study flexible enantiomers.
• The molecular pitch framework was adapted to incorporate molecular flexibility.
• Simulations were performed in a realistic solvent environment.

Main Results:

• Flexibility-induced pitch distributions emerged due to conformational changes in solvent.
• Solvent identity and shearing had minimal influence on pitch distributions.
• Racemic mixtures of flexible enantiomers showed linear separation rates within 2 ns.

Conclusions:

• Molecular flexibility enhances enantiomeric separation rates in shear flow.
• The developed framework predicts efficient separation of flexible drug molecules.
• Experimental parameters for Taylor-Couette devices were estimated for potential applications.