Computer Aided Drug Designing: Analysis on Mycobacterium tuberculosis protein kinase B (PknB) complexed with in silico generated compound 'Doharene'

Srijit Seal

Volume : VII, Issue : XI, November - 2018

Computer Aided Drug Designing: Analysis on Mycobacterium tuberculosis protein kinase B (PknB) complexed with in silico generated compound 'Doharene'

Srijit Seal

Abstract :

Mycobacterium tuberculosis is the pathogen responsible for tuberculosis (TB) resulting in 2 million deaths per year. PknB is a protein kinase involved in control of cell growth and viability of the bacterial infection. Here we have analyzed homologues of various compounds by molecular docking with native PknB. Binding energy of ligand with the active site of the protein and hydrogen bonds were analyzed. The protein was first energetically stabilized to maximum extent and optimized. Then using chemsketch and swiss pdb viewer, a final set of eight compounds was selected to undergo docking at the active site in order to select the best ligand. The complex was prepared in silico. The structure of the complex with the selected compound, which was named �Doharene� reveals that it formed two hydrogen bonds with the active site. Further analysis of the drug molecule was conducted.

Using ADMET servers, its bioavailability, toxicity, and various other parameters were analyzed. Further studies need to be undertaken to confirm likeliness as a drug