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OJBTM
Online Journal of Bioinformatics ©
Volume 16 (2): 156-178, 2015.
In Silico 2, 5- disubstituted-1, 3, 4-oxadiazole antibacterial activity
Pyde Acharya Nagarjun1, Nagaraja Rao P2*
1Department(s) of
Microbiology, 2Zoology, Osmania University, Hyderabad, India
ABSTRACT
Nagarjun PA, Rao PN., In Silico 2, 5- disubstituted-1, 3, 4-oxadiazole antibacterial
activity, Onl J Bioinform.,
16
(2): 156-178, 2015. Docking of
synthetic drug derivatives with bacterial cell wall receptor Listeria nuclear targeted protein A (LNTA) may inhibit
Listeria monocytesis.
Active sites in the protein were residues TYR18, TYR21, LYS22, GLN25, ARG26,
ARG98, GLY101, ASP102, PHE104, SER105, ARG106, TYR108, ARG109, ASP111, PHE112,
ALA113, MET115, SER116, GLN118, LEU119. A designed 2,5
disubstitued 1,3,4-oxadiazole was docked to LNTA using Open Eye software. Results show
that of 50 ligands, 23 docked to LNTA suggesting that these ligands may have anti-bacterial
activity. The ligand N-(3-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]thio}propyl)-4-Methylbenzene sulfonamide
showed most activity.
Key
words: Listeria, Drug Designing, Docking Studies, Oxadiazoles.