Synthesis and molecular docking of novel indazole derivatives with DFT studies

Abstract

Abstract 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 1H NMR, 13C 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.