Study of mechanism of interaction of truncated isoniazid–nicotinamide adenine dinucleotide adduct against multiple enzymes of Mycobacterium tuberculosis by a computational approach

Conclusion Thus, in silico docking study revealed that the INH–NAD adduct, which is generated in vivo after INH activation, may undergo spontaneous hydrolysis to form the truncated INH–NAD adduct and further binds and inhibits multiple enzymes of MTB, in addition to InhA, confirming that INH is an effective anti-TB drug acting at multiple enzymes. Further analysis of amino acid residues in the active site of INH–NAD-binding proteins showed the probable presence of catalytic triad in four enzymes possibly involved in INH binding to the enzyme.
Source: International Journal of Mycobacteriology - Category: Infectious Diseases Source Type: research