In-Silico Identification of Phytocompounds as Inhibitors to Two Key Enzymes of Shikimate Pathway of Mycobacterium Tuberculosis for Discovery of New Lead Molecule(S) for Treatment of Tuberculosis

EasyChair Preprint 9389

Abstract

Tuberculosis(TB) is one of the most lethal respiratory infections caused by the organism Mycobacterium 
tuberculosis. Several drugs are available for the treatment of TB. Numerous reports have demonstrated the cause and
emergence of multi drug resistance of M. tuberculosis. To improve the treatment of these strains , there is rising need to 
develop anti-TB effective drugs. The aim of this research was to develop an anti-tuberculosis drug.The two enymes 3-
Dehydroquinate synthase(3N76) and 3-dehydroquinate dehydratase(3QBE) , of mycobacterial shikimate pathway was selected 
as drug targets.The structures of these two enzymes were obtained from PDB data bank.The phytocompounds from a medicinal 
plant,which was traditionally used in pulmonary infection, Achyranthes aspera ,were selected as ligands.Molecular docking was 
done against these two enzymes(receptors) by 11 phytocompounds of Achyranthes aspera byAUTODOCK vina software. The 
compounds which have highest binding affinity with targets was selected. Later pharmacokinetic analysis, bioactivity prediction, 
toxicity calculation of these compounds was done.From the docking study, the compound9(Ecdysterone 2,3-acetonide 22-O-
benzoate), has highest binding affinity with enzyme 3-dehydroquinate synthase(3N76), And the compound 2(2,3,14,20,25-
Pentahydroxy-6-oxocholest-7-en-22-yl benzoate) has highest binding affinity with enzyme 3-dehydroquinate 
dehydratase(3QBE).The druglikeness of these two compounds shows that both of them obey Lipinski’s rule of 5.

Keyphrases: Achyranthes aspera, molecular docking, pharmacokinetics, shikimate pathway

@booklet{EasyChair:9389,
  author    = {Narayan Sarkar and Bhaben Tanti and Suresh Bharali and Saurov Mahanta},
  title     = {In-Silico Identification of Phytocompounds as Inhibitors to Two Key Enzymes of Shikimate Pathway of Mycobacterium Tuberculosis for Discovery of New Lead Molecule(S) for Treatment of Tuberculosis},
  howpublished = {EasyChair Preprint 9389},
  year      = {EasyChair, 2022}}