• Jeyabaskar Suganya
• Mahendran Radha
• Poornima V
• Sharanya M
• Sankareshwari.K

Tuberculosis (TB) caused by the bacterium Mycobacterium tuberculosis remains one of the most lethal infectious diseases even now. The increase in the development of multi-drug resistant by bacterium, created an urgent need for the discovery of natural novel anti-tuberculosis molecules. The aim of the current study is to evaluate the inhibitory activity of the molecules 3, 5-Dinitrobenzylsulfanyl 1, 3, 4-oxidiazoles towards tuberculosis protein Ag85A through insilco analysis. The 2D structure of 3, 5-Dinitrobenzylsulfanyl 1, 3, 4-oxidiazoles were retrieved through literature studies. The structure was sketched and converted in 3D structure using ACD Chemketch. The 3D structure of the protein Ag85A was predicted using molecular modeling technique because till now no proper 3D structure was documented for the protein. Further the modeled structure was validated based on Ramachandran plot using Rampage. The catalytic site of the modeled protein was predicted using Metapocket server. Finally the receptor and ligands were prepared for the step docking process. Docking studies was performed using Arguslab software and their binding interactions were visualized using PyMol. Thus the result predicted that the compound 3,5-Dinitrobenzylsulfanyl 1,3,4-oxidiazoles exhibited the least binding energy -12 Kcal/mol by the three best hydrogen bond interactions with the protein Ag85A. Hence, this study could be conclude that the molecule 3, 5-Dinitrobenzylsulfanyl 1, 3, 4-oxidiazoles might act as the potent lead candidate in designing of new drugs against tuberculosis.

Tuberculosis, 3, 5-Dinitrobenzylsulfanyl 1, 3, 4-oxidiazoles, Ag85A, ACD Chemsketch, Homology modeling, Ramachandran plot, Docking.

"IN SILICO MOLECULAR MODELING AND DOCKING STUDIES OF AG85A PROTEIN WITH 3,5-DINITROBENZYLSULFANYL 1,3,4-OXIDIAZOLES COMPOUND", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 5, page no.95-100, May-2019, Available :http://www.jetir.org/papers/JETIRBK06017.pdf

"IN SILICO MOLECULAR MODELING AND DOCKING STUDIES OF AG85A PROTEIN WITH 3,5-DINITROBENZYLSULFANYL 1,3,4-OXIDIAZOLES COMPOUND", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 5, page no. pp95-100, May-2019, Available at : http://www.jetir.org/papers/JETIRBK06017.pdf