Synthesis, Fungicidal Activity, Drug Likeness, and Molecular Docking of 3-Aryl-8-nitro[1,2,4]triazolo[3,4-b][1,3,4]benzothiadiazepines

Abstract

A series of 3-aryl-8-nitro[1,2,4]triazolo[3,4-b][1,3,4]benzothiadiazepines have been synthesized by refluxing 4-amino-5-aryl-1,2,4-triazole-3-thiols and 5-nitro-2-chlorobenzaldeyde in methanol in the presence of glacial acetic acid as catalyst. The structure of the synthesized compounds was confirmed by spectral data, and their fungicidal activity against four fungal strains (Aspergillus niger, Helminthosporium oryzae, Rhizoctonia solani, and Penicillium citrinum) was evaluated. The drug likeness analysis and molecular docking were performed using Swiss ADME, Chimera, and AutoDock Vina tools.