Synthesis and molecular docking of novel indazole derivatives with DFT studies

A series of 3-carboxamide indazoles (8a-8z) has been synthesized using an amide coupling technique. The derivatives were described using various spectroscopic methods such as 1 H NMR, 13 C NMR, IR, MASS spectral data. Density function theory (DFT) calculations revealed that compounds 8a , 8c , and 8s had the largest energy gaps among all the compounds. The study also included testing of AutoDock4 and the graphical user interface of Auto-Dock Tools, which identified three derivatives— 8v, 8w , and 8y —with the maximum binding energy.