Tuberculosis Docking: InhA and the Anti-TB Target Workflow

By BioDockify Computational Research Team · October 11, 2026 · Disease Applications

Docking against tuberculosis InhA done right: why isoniazid works indirectly, keeping the NADH cofactor in your grid, structure selection, triclosan-like and natural-product reference compounds, MD follow-up, and the MDR-TB context that makes the target urgent.

Read the complete article with tables, code and references on BioDockify.

Key References

• Rozwarski, D.A., Grant, G.A., Barton, D.H.R., Jacobs, W.R. & Sacchettini, J.C. Modification of the NADH of the isoniazid target (InhA) from Mycobacterium tuberculosis. Science 279, 98-102 (1998).
• Vilchze, C. & Jacobs, W.R. The isoniazid-targeting enzymes of Mycobacterium tuberculosis. Infect. Disord. Drug Targets 7, 182-189 (2007).
• Berman, H.M. et al. The Protein Data Bank. Nucleic Acids Res. 28, 235-242 (2000). DOI: 10.1093/nar/28.1.235
• WHO. Global Tuberculosis Report 2025. World Health Organization, Geneva (2025).

Scope & Limitations

InhA is the indirect target of isoniazid - claims that docking reproduces isoniazid action without the KatG activation chemistry are wrong Whole-cell activity of InhA inhibitors is gated by mycobacterial cell-wall permeability and efflux; enzymatic-sounding docking results do not transfer