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Online Journal of Bioinformatics ©
Volume 17(2):105-115, 2016.
Molecular docking imidazo[1,2-b]pyridazines on methicillin resistant Staphylococcus aureus.
Raman PK, Murali Krishna K, Ramana PV.
Department of Chemistry, Sri Krishnadevaraya University, Ananthapuramu – 515 003. A.P., India
Raman PK, Murali Krishna K, Ramana PV*., Molecular docking imidazo[1,2-b]pyridazine heterocyclics on methicillin resistant Staphylococcus aureus, Onl J Bioinform., 17(2):105-115, 2016. In silico binding affinity of a 3D Penicillin binding protein (PBP2a) inhibitor from Staphylococcus aureus using GOLD scoring fitness is described. Amino acid residues SER 112, PRO 113, THR 115, TYR 116 and GLY 121 in PBP2a were involved in inhibition due to hydrogen bonding interactions and stability of the target-ligand complex. Docking results simulated in vitro anti-microbial activity of analogues forming 5 hydrogen bonds. In the binding pocket, common H-bonding interactions were formed between all docked drugs and GLY 121, TYR 122, LYS 123, ALA 137. Strong H-bonding interactions between the hydroxyl group (H12) of analogue and an oxygen atom of GLU31 and another hydrogen bond between hydroxyl group (H11) and oxygen atom of ASP111 was found. Two H-bonding interactions were formed between oxygen atom of 5-FU, ASP29 and CYS 44 of PBP2a. Binding orientation of compounds in the PBP2a of MRSA binding pocket may inhibit of enzyme activity. One compound (4) may exhibit strong inhibitory effect on PBP2a. Binding-docking is illustrated graphically
Keywords: Docking, In silico Pencillin binding protein, imidazo[1,2-b]pyridazine based heterocyclics. Methicillin Resistant Staphylococcus aureus.