Synthesis, SAR, Molecular Docking and Anti-TB Study of 3-Hydroxy-1- Benzofuran-2-Carbohydrazide

The 3-hydroxy-1-benzofuran-2-carbohydrazide was synthesized from 2-hydroxyacetophenone. To deduce the antibacterial and anticancer activity of the 3-hydroxy-1-benzofuran-2-carbohydrazide, it is docked with different biomarkers of cancer cell and bacteria. Grid was generated for each oncoproteins by specifying the active site amino acids. The binding model of best scoring analogue with each protein was assessed from their G-scores and disclosed by docking analysis using the XP visualizer tool. An analysis of the receptor-ligand interaction studies revealed that 3-hydroxy-1-benzofuran-2-carbohydrazide is most active against 3FDN (threonine protein kinase 6) and 3LAU (Arora 2 kinase) biomarkers and have the features to prove themselves as anti-tuberculosis drugs. The Cramer rules of toxicity predicts the toxicological hazard (when administered orally) from the molecular structure. It shows that it is class III toxic compound. The anti-TB studies show that it shows strong activity (1.6 μg/ml) against mycobacterium tuberculosis (H37 RV strain).