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OJBTM
Online
Journal of Bioinformatics ©
Volume 17(2):116-128, 2016.
Molecular
docking of indolizine heterocyclics
Murali Krishna K1, Lekha
P2, Raman PK1, Raveendra Reddy
P1.
1.Department of Chemistry, Sri Krishnadevaraya
University, Ananthapuramu – 515 003. A.P., India
2. SVU college of engineering,sri venkateswara university,tirupati-517502.
ABSTRACT
Murali Krishna K, Lekha
P, Raman PK, Raveendra Reddy P., Molecular docking of
indolizine heterocyclics, Onl J Bioinform., 17(2):116-128, 2016. Binding
inhibitors using 3D structure of Staphylococcus
aureus guanylate kinase as target are
described. Inhibitor binding positions and affinities were determined using
GOLD scoring fitness functions. We identified amino acid residues SER 112, PRO
113, THR 115, TYR 116, GLY 121 in Guanylate kinase that could affect inhibitor
recognition via hydrogen bonding interactions. The docking results agreed with in
vitro data, wherein anti-microbial activity of the analogues was higher
than other drugs forming 5 hydrogen bonds. The docking study revealed the
binding orientation of compounds in the Guanylate
kinase of Staphylococcus aureus
binding pocket surrounding the active site, which resulted in inhibition of
enzyme activity.
Key words:
Docking, insilico studies, Penicillin binding protein, Indolizine
based heterocyclics.