IN SILICO STUDY OF ANTITUBERCULOSIS POTENTIAL OF PHYTOCOMPOUNDS OF ANDROGRAPHİS PANİCULATA AND THEIR ADMET ANALYSIS

Abstract

Objectives:  Tuberculosis is  caused by the bacterium  Mycobacterium tuberculosis. It is an infectious  disease which  affect  the lungs adversely. There are several  strains of  Mycobacterium tuberculosis  in India like MDR(Multi drug resistant TB) and  XDR(extremely  drug resistance TB).So, it is crucial  to develop  plant based new  drugs.

Methodology: Several medicinal plants  have been used  traditionally in India  to treat some  Respiratory diseases  like  Cold, Cough etc. In  this study, The phytocompounds of a  traditionally used medicinal plant  Andrographis paniculata was extracted  by  GC-MS  analysis. The  effectiveness of  these  compounds was  screened against the  enzyme  3-dehydroquinate dehydratase of  Mycobacterial shikimate pathway . Molecular docking  study was  done to identify the phytocompounds which have  highest  binding affinity  with  this enzyme. Later  Drug-likeness  of these phytocompounds was  studied followed by ADMET analysis.

Findings: The result of  molecular  docking showed  that the  compounds  Andrographin has  highest binding  affinity with 3-dehydroquinate dehydratase. This compound has  good drug-like properties  and obeys  Lipinski’s rule of  five. Later  ADMET  analysis reported  that  this compound have  good absorption range , good  bioavailabity score  and  less toxicity.

Novelty: By Molecular docking, one phytocompound Andrographin from  Andrographis panicullata was identified  which can inhibit the  mycobacterial enzyme so  that  the pathogen can not  synthesize  aromatic amino acids through   shikimate pathway  and can not survive inside the host cell. So, this compound  may be  used as lead  molecule for  development of future anti-tuberculotic drug.