Understanding the Efficacy of the Interaction of Herbal Drug-Like Biomolecules with the Virulent Strain of Mycobacterium Tuberculosis Proteins Through an In Silico Study

Tuberculosis (TB) is primarily an airborne disease caused by the bacteria Mycobacterium tuberculosis. In a country such as India, the spread of this disease is quite rapid, especially with increasing air pollution. There are drugs for treatment, but these chemicals always have side effects that are no less harmful. In this chapter, an in silico drug development overview is given for the search of an alternative herbal drug targeting the Mycobacterium tuberculosis bovis strain. Three virulent genes of this strain were selected. Three proteins of these genes, aftd, accD2 and adhE1, were searched in the Protein Data Bank (PDB), namely, the Single-Particle Cryo-EM Structure of Arabinofuranosyl Transferase from Mycobacteria, the Mycobacterium tuberculosis transcription initiation complex in Rifampin and the Mycobacterium tuberculosis transcription initiation complex with 6 nt spacer, respectively. Two herbal plants well known for their medicinal properties, namely, Acalypha indica and Allium sativum, and their bioactive molecules were selected for the in silico design, specifically, 9, 12-octadecadienoic acid (Z,Z) methyl ester and Alliin, respectively. The drug-likeness of the molecules was analyzed. The molecular docking interaction between the virulent bacterial proteins and the drug-like molecules (ligand) was portrayed to understand the anti-TB property of the drug-like molecules against the strain. Docking results showed a minimum binding energy of 9, 12-octadecadienoic acid (Z,Z) methyl ester with all three bacterial proteins, and it can be predicted that this ligand if used as a drug might downregulate the gene expression. Thus, it can be an effective treatment against TB.