Summary
This in silico study screened chalcone-isatin complex analogues for potential anti-tubercular activity by optimising their interaction with NADH-dependent enoyl–acyl carrier protein reductase (InhA). Four candidate compounds (6, 7, 8, and 9) demonstrated superior docking scores (−10.2 to −10.5) relative to the standard tuberculosis agent isoniazid (−10.3), indicating stronger predicted protein binding affinity. The authors propose these compounds as promising candidates for subsequent in vitro and in vivo evaluation in tuberculosis drug development.
UK applicability
As a computational chemistry study, findings have no direct applicability to UK agricultural or soil health practice. The work may inform pharmaceutical research relevant to tuberculosis treatment availability in the UK and globally, though clinical translation remains preliminary.
Key measures
Molecular docking scores (binding affinity); comparison of synthesised compounds versus isoniazid control
Outcomes reported
The study evaluated docking scores of synthesised chalcone-isatin analogues against the tuberculosis target protein InhA (4QXM), comparing binding affinity to the standard drug isoniazid. Compounds 6, 7, 8, and 9 achieved docking scores of −10.2 to −10.5, exceeding isoniazid's score of −10.3 in this domain.
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