Spectroscopic, quantum chemical, ADMET and molecular docking studies of echinatin: a prospective tuberculosis drug

Tuberculosis (TB) is a potentially fatal infectious illness affecting mostly the lungs. Tuberculosis bacteria are communicated from person to person via minute droplets discharged into the air by coughs and sneezes. Hence, it is very necessary to develop potential drug against Tuberculosis. The main objective of the work is to study the anti-Tuberculosis activity of Echinatin. Utilizing the Density Functional Theory (DFT) method, the Echinatin (ECN) molecule was optimized to its minimum energy level. The geometrical values in gas phase have been compared with the active site values; the active site values are slightly different from the gas phase values because the ECN molecule enters into the active site of the molecule, fits very well and gets twisted. The vibrational (FT-IR and FT-Raman) and electronic properties (UV–Vis) were computed for ECN and the findings were found to be quite close to experimental data. The MEP map clearly shows the possible interaction of ECN in the active site. The global reactivity descriptors, local reactivity descriptors, and natural bond orbital studies were used to analyze the reactivity, site selectivity, and stability of the ECN molecule. The ECN molecule obeys Lipinski’s rule of five, and the bioactivity score of ECN is predicted. The molecular docking study reveals the best fit orientation of the ECN molecule. In the docking analysis, the molecule ECN is docked with three anti-tuberculosis proteins, such as DNA gyrase receptor, DprE1 enzyme and PknB.