Abstract:
Life-threatening diseases like tuberculosis have raised concerns in the medical and scientific
communities. The damage-causing disease makes the scientific community employ the in-silico
approach for design of new inhibitors that can inhibit or retard the havoc caused by this deadly
disease. The insilico approach was used in this study to create a mathematical model with
promising molecular properties, and receptors from the library were used to screen compounds
and estimate the kinetic ability of the screened inhibitors that can cure this disease. 2D molecular
properties evolved in the built model with high predictive ability. Three inhibitors x, y, and z
emerged with better and higher molecular properties, the lowest binding energy (and higher
binding affinity), and a better pharmacokinetic assessment compared to the template used in
designing the effective compounds, with binding affinities of -15.56 kcal/mol, -18.51 kcal/mol,
and -18.58 kcal/mol, respectively. Virtual screening of these compounds showed that they have
good binding energy and excellent docking positions with the inhibiting potential of the receptor.Also, pharmacokinetic predictions and ADMET, depict orally active ability of the inhibitors,
possess good human intestinal absorption, and violate none of the RO5 as potential drug candidates
to cure this disease. Hence, further laboratory tests are recommended for these to determine their
toxicities and biological assays.
