β2 agonists and anticholinergics are two major classes of bronchodilators which form first line of drugs recommended in symptomatic treatment of asthma and COPD. Combinational therapy involving β agonists and anticholinergics prove more effective in treating airway disease than use of either agent alone. In present investigation, binding modes of Muscarinic Antagonism and β 2 Agonism (MABA) conjugates designed by Lyn et al. were revealed on structural grounds adopting molecular docking techniques. The conjugates tether β 2 motif onto M3 motif which makes it a single molecule that acts as both β 2 agonist and antimuscarinic agent. Series of conjugates were docked against β 2 adrenergic receptor and modeled M3 muscarinic acetylcholine receptor and pharmacophoric features were identified. Upon screening the conjugates on the basis of receptor ligand free energy, hydrogen bonding and internal electrostatic interaction, conjugate 11 demonstrated superior interactions with the receptors compared to remaining conjugates in the series. While, in vitro results and in silico outcomes are in agreement to reveal that conjugate 11 to possess best pharmacological profile, binding modes obtained in docking can be utilized to design new conjugates with improved biological activity. A close study of receptor residues in binding site and atoms, groups and substructures of conjugates may be used to develop favourable secondary valence forces towards receptor-ligand interactions.

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The reaction of a new heterocyclic bidentate N containing spacer, (ligand) 5,5¢-methylenebis(pyridine) with ruthenium sulphoxide precursors resulted, dinuclear complexes. We herein report three formulations; [{cis,fac-RuCl 2 (so) 3 } 2 (µ-mbp)].3so; [{trans,mer-RuCl 2 (so) 3 } 2 (µ-mbp)].3so and [{trans-RuCl 4 (so)} 2 (µ-mbp)] 2-[X] 2 + ; where so = dimethyl-sulfoxide/tetramethylenesulfoxide; mbp = 5,5¢-methylenebis(pyridine) and [X] + = [(dmso) 2 H] + , Na + or [(tmso)H] + . These complexes were characterized on the basis of elemental analyses, molar conductance measurement, magnetic susceptibility, FT-IR, 1 H-NMR, 13 C{ 1 H}-NMR, electronic spectroscopy and FAB-Mass spectrometry. Catalytic activity of these complexes has been investigated in hydrolysis of benzonitrile. All the complexes exhibit good antibacterial activity against gram-negative bacteria Escherichia coli in comparison to Chloramphenicol.