title: Supramolecular chiro-biomedical aspect of β-blockers in drug development.
abstract: 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.
authors.forename: Imran
authors.initials: I
authors.lastname: Ali
authors.forename: Ashanul
authors.initials: A
authors.lastname: Haque
authors.forename: Mohamed F
authors.initials: MF
authors.lastname: Al Ajmi
authors.forename: Afzal
authors.initials: A
authors.lastname: Hussain
authors.forename: Mohd Marsin
authors.initials: MM
authors.lastname: Sanagi
authors.forename: Iqbal
authors.initials: I
authors.lastname: Hussain
authors.affiliation: Department of Chemistry, Jamia Millia Islamia, New Delhi-110025, India. drimran_ali@yahoo.com.
authors.forename: Hassan Y
authors.initials: HY
authors.lastname: Aboul-Enein
mesh_terms: D000319:Adrenergic beta-Antagonists / Q000737:chemistry* / Q000494:pharmacology*; D055808:Drug Discovery; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D011485:Protein Binding; D011943:Receptors, Adrenergic, beta / Q000737:chemistry / Q000378:metabolism*; D013237:Stereoisomerism
chemical_list: D000319:Adrenergic beta-Antagonists; D011943:Receptors, Adrenergic, beta