Supramolecular Chiro-Biomedical Aspect of β-Blockers in Drug Development
Mohamed F. Al Ajmi,
Mohd Marsin Sanagi,
Hassan Y. Aboul-Enein.
β-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 β-blockers was carried out at supramolecular level to understand stereo-selective binding of β-blockers
with receptors (β-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 β-ARs (in terms of docking energy) than their Rantipodes,
with some exceptions. The results of docking study indicated higher pharmaceutical potencies of S-enantiomers
Keywords: Agonists vs. antagonists binding, AutoDock, β-Adrenergic receptors (β-ARs), G-protein coupled receptors
(GPCRs), stereoselective binding.
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