Synthesis, characterization, thermal, DFT study, antioxidant and antimicrobial in vitro investigations of indazole and its Ag(I) complex

Abstract

In this study, experimental and computational analyses were performed on free indazole and its silver metal complex. By using spectral methods, thermal studies, and analytical analysis, a new synthesized Ag(I) complex has been characterized. The geometric structures were optimized, structural parameters were calculated, and the chemical reactivity of the synthesized compound was investigated using the DFT calculations. Topological (AIM, RDG) investigations were done to look into molecular properties in order to learn more about the complex's attractive bonds and van der Waals interactions. The antioxidant activities of indazole and its silver metal complex were determined in vitro using the DPPH (2,2-diphenyl-1-picrylhydrazyl) method. Ascorbic acid and BHT (butylatedhydroxytoluene) were used as the standard substances. As a result, it was determined that the antioxidant capacity of the indazole substance was higher than the Ag (I) complex. The antimicrobial activity of the Ag(I) complex against both Gram-negative and Gram-positive bacteria was superior to that of the free ligand. The result analyses were supported by molecular docking approaches to explore the possible interaction of each compound with anti-microbial and antioxidant agents. © 2023 Elsevier Ltd