Study of In Silico on Schiff Base Ligand Against Mycobacterium Tuberculosis

Here, we have synthesized the hetero-atoms containing; 3, 4, 6–Triazabicyclo [6, 3, 1] dodeca–1 (12), 2, 6, 8, 10–pentene–5–thione (TBD) macrocyclic Schiff base ligand for the application in antituberculosis (anti-TB). This TBD ligand moiety has high donor ability due to the presence of three nitrogen donor atoms, which are also the reason for the interaction between the ligand and protein molecule. The TBD Schiff base ligand is characterized by various spectroscopic techniques such as; Fourier-Transform Infrared (FT-IR), Proton Nuclear Magnetic Resonance (1HNMR), and Ultraviolet-Visible (UV-Vis) and Electron Spray Ionization (ESI) Mass spectroscopy, to understand the bond stretching, the electronic environment of protons, electronic transitions (p–p* and n–p*), and M/Z values, respectively. The computational study was carried out to calculate the molecular docking score using AutoDock Vina software against the glutamine protein enzyme (PDB ID-3ZXR). The molecular docking score was –6.3 kcal mol-1 for the TBD Schiff base ligand, whereas –4.6 kcal mol-1 is reported for the standard drug (Pyrazinamide). The product formation yield of TBD Schiff base ligand is found to be ~78 % during synthesis.