Supramolecular Chiro-Biomedical Aspect of β-Blockers in Drug Development

Author(s): Imran Ali, Ashanul Haque, Mohamed F. Al Ajmi, Afzal Hussain, Mohd Marsin Sanagi, Iqbal Hussain, Hassan Y. Aboul-Enein

Journal Name: Current Drug Targets

Volume 15 , Issue 7 , 2014

Become EABM
Become Reviewer


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 than R-antipodes.

Keywords: Agonists vs. antagonists binding, AutoDock, β-Adrenergic receptors (β-ARs), G-protein coupled receptors (GPCRs), stereoselective binding.

Rights & PermissionsPrintExport Cite as

Article Details

Year: 2014
Page: [729 - 741]
Pages: 13
DOI: 10.2174/1389450115666140429104516
Price: $65

Article Metrics

PDF: 17