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The natural product Agelasine F found in marine sponge Agelas sp. along with the known inhibitors of the target enzymes in Mycobacterium tuberculosis (Mtb), and the first-line tuberculosis (TB) drugs have been docked to enoyl reductase (InhA), Isoniazid-resistant I21V and S94A enoylACP (COA) reductase mutant enzymes, 7,8-diaminopelargonic acid synthase (DAPAS), pantothenate synthetase (PS), and lipoate-protein ligase B (LipB) enzymes. Among the compounds studied, Agelasine F came out as the best inhibitor for InhA, S94A enoyl-ACP, and DAPAS. Except for LipB, Agelasine F exhibited superior binding affinity compared to the known inhibitors of the studied Mtb enzyme targets. Moreover, Agelasine F possesses remarkable enzyme inhibitory potential and drug-like properties.

Reverse docking study unravels the potential Mycobacterium tuberculosis enzyme targets of Agelasine F