In silico study of bioactive compounds derived from Indonesian marine invertebrates as a novel antituberculosis agent

Tuberculosis (TB) has become the world's deadliest disease. The lack of an effective therapeutic drug to treat it is one of the obstacle for doctors. Today, multidrug-resistant TB cases are increasing. Investigating these new drug should be given intensive and careful consideration. Marine invertebrates are valuable since they produce a large number of active compounds, and screening of these active compounds is very important.

Anti-TB screening of compounds derived from marine invertebrates was performed via the in silico method. Three-dimensional structures of pantothenate kinase (MtPanK type 1, PDB ID: 4BFT), Mycobacterium tuberculosis InhA (PDB ID: 2X23), protein kinase B (PDB ID: 5U94), and β-ketoacyl acyl carrier protein synthase I (MtKasA, PDB ID: 2WGE) were used as the protein targeted receptors.

The molecular docking analysis showed that the potential candidate compounds with the lowest docking score were 19-hydroxypsammaplysin Q, 19-hydroxypsammaplysin S, psammaplysin L, and psammaplysin K dimethoxy acetal. Several compounds, such as molamide C and the manzamine group, are also potential anti-TB compounds.

This study showed that psammaplysin groups have potential as anti-TB compounds. Further laboratory experiments should be done to confirm the in silico data.