1996-2019. All Rights Reserved. Online Journal of Bioinformatics . You may not store these pages in any form except for your own personal use. All other usage or distribution is illegal under international copyright treaties. Permission to use any of these pages in any other way besides the  before mentioned must be gained in writing from the publisher. This article is exclusively copyrighted in its entirety to OJB publications. This article may be copied once but may not be, reproduced or  re-transmitted without the express permission of the editors. This journal satisfies the refereeing requirements (DEST) for the Higher Education Research Data Collection (Australia). Linking: To link to this page or any pages linking to this page you must link directly to this page only here rather than put up your own page.


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.



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.