Abstract
Tuberculosis is thought to have infected one-third of the world’s population and antibiotic resistance is a growing problem in multi-drug-resistant tuberculosis which is caused by Mycobacterium tuberculosis (MTB). It has been reported that Mycobacterial cell walls are characterized by high DAP (diaminopimelic acid) content—an intermediate of the (S)-lysine biosynthetic pathway. Hence, the Lysine/DAP biosynthetic pathway is a promising target because of its role in cell wall and amino acid biosynthesis. In this study we performed a molecular docking analysis of a novel antibacterial isolated from Streptomyces sps. 201 against dihydrodipicolinate synthase (DHDPS) enzyme of Mycobacterium tuberculosis. The docking studies suggest that the novel molecule binds at active site LYS 171 forming a cleft and at other potential ligand binding site exhibiting all the major interactions such as hydrogen bonding, hydrophobic interaction and electrostatic interaction with (THR55, TYR143, ARG148, LYS171, VAL257 and GLY256) residues.
Highlights
Tuberculosis is common and in many cases lethal and infectious disease caused by various strains of mycobacteria, usually Mycobacterium tuberculosis [1]
The present study mainly focused on molecular docking studies of a novel compound 2-methylheptyl isonicotinate isolated from Streptomyces sps. 201 [9,10,11,12] against dihydrodipicolinate synthase (DHDPS) enzyme of Mycobacterium tuberculosis (MTB) at the active site residue (LYS-171 which is responsible for substrate binding and catalysis), which results in the formation of hydrogen bonds using Molegro Virtual Docker [13]
A few work of virtual screening of pyruvate analogs against DHDPS inhibitors has been reported [14], here we have reported the molecular docking analysis of
Summary
Tuberculosis is common and in many cases lethal and infectious disease caused by various strains of mycobacteria, usually Mycobacterium tuberculosis [1]. Tuberculosis typically attacks the lungs but can affect other parts of the body. It is spread through the air when people who have an active TB infection cough, sneeze, or otherwise transmit their saliva through the air. Mycobacterium tuberculosis [2] and new infections occur at a rate of one per second [3]. 13.7 million people had active TB disease, with 9.3 million new cases and 1.8 million deaths [4]. There have been reports of experimental procedures for designing of inhibitors against DHDPS but no potent inhibitors have been reported till date [6,7,8]
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