Current Drug Targets

Francis J. Castellino
Kleiderer-Pezold Professor of Biochemistry
Director, W.M. Keck Center for Transgene Research
Dean Emeritus, College of Science
230 Raclin-Carmichael Hall, University of Notre Dame
Notre Dame, IN 46556


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 and Hassan Y. Aboul-Enein

Affiliation: Department of Chemistry, Jamia Millia Islamia, New Delhi-110025, India.


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.

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Article Details

Page: [729 - 741]
Pages: 13
DOI: 10.2174/1389450115666140429104516