Aim: Mycobacterium tuberculosis (TB) is the causative agent of tuberculosis (TB) and is responsible for more than eight million new infections worldwide and about two million deaths each year. New chemotherapeutics are required to treat the emerging threat of multidrug-resistant and extensively drug-resistant strains. Materials and Methods: Microarray data analysis techniques used to find novel gene target. In the present study, it was found that four novel genes named as MetZ (amino acid biosynthesis), aceAB (respiration system), relE (virulence activity), and kdaP (cell transport system) can be targeted that are inclusive of unique and important function in cell metabolism of organism. Discontinuing the function of these genes might kill the mycobacterium and prominently the specified relE gene, which plays a significant role in virulence effect, by inhibiting this gene, an individual with TB can be saved from TB disease if diagnosed and prognosis will be done at an early stage. Pharmacophore techniques are used in the present study to screen out lacs of molecule. Molecules downloaded from ZINC database are run through pharmacophore screening and docking procedure. Results: Finally, it was observed that top five (on the bases of binding energy) molecules from docking procedure gave improved result in ADME and toxicity analysis.
Bacterium Mycobacterium tuberculosis is the causative agent for the disease tuberculosis (TB) and is responsible for more than ten million different infections with an additional accountability for about two million deaths every year. PT70 molecule as described in the literature acts as a drug in the market, which has been utilized as a curative agent for the disease. However, for these commercialized anti-tuberculotic drugs the causative agent that is Mycobacterium tuberculosis is becoming drug resistant in a progressive manner. Therefore, to combat the metabolic activity of the bacteria there is a need for a potent drug that could be subjected to cure TB. The present study deals with the perspective of designing a novel inhibitor as an anti-tuberculotic agent for which PT70 has been taken as a base molecule, which is henceforth used in molecular docking with the target INHA gene, and as a result, the process observed a binding energy as -10.133. Comparative molecules were selected based on the process of pharmacophore modeling which were then docked with the receptor molecule. On concluding remarks, top five molecules were prioritized on the bases of their binding energy (highest as -10.881) as compared to the PT70 molecule. Therefore, all such molecules selected will be taken as drug like molecules in future, which can be used for inhibiting the INHA gene. The aforementioned five molecules passed that ADMET analysis, membrane permeability test, pKa, and density function theory.
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