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Supramolecular chiro-biomedical aspect of beta-blockers in drug development

Ali, Imran and Haque, Ashanul and Al Ajmi, Mohamed F. and Hussain, Afzal and Sanagi, Mohd. Marsin and Hussain, Iqbal and Aboul-Enein, Hassan Y. (2014) Supramolecular chiro-biomedical aspect of beta-blockers in drug development. Current Drug Targets, 15 (7). pp. 729-741. ISSN 1389-4501

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Official URL: https://www.unboundmedicine.com/medline/citation/2...


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.

Item Type:Article
Uncontrolled Keywords:autodock, stereoselective binding
Subjects:Q Science
ID Code:62731
Deposited By: Fazli Masari
Deposited On:05 Jun 2017 11:04
Last Modified:05 Jun 2017 11:04

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