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 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




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.