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OJBTM
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
ABSTRACT
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.