Abstract
beta-Blockers are used globally for the treatment of cardiovascular problems. Unfortunately, these are consumed as racemic mixture causing serious side effects due to the presence of unwanted enantiomers. A simulation study of some commonly used beta-blockers was carried out at supramolecular level to understand stereo-selective binding of beta-blockers with receptors (beta -ARs). The values of docking energy ranged from -6.58 to -9.11 and -7.05 to -9.15 kcal/mol for R-and S-enantiomers, respectively. Mostly, S-enantiomers bind stronger with beta-ARs (in terms of docking energy) than their R-antipodes, with some exceptions. The results of docking study indicated higher pharmaceutical potencies of S-enantiomers than R-antipodes.