Synthesis, biological activities, molecular docking, theoretical calculations of some 1,3,4-oxadiazoles, 1,2,4-triazoles, and 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazines derivatives

In this elucidation, we synthesized different 1,3,4-oxadiazoles, 1,2,4-triazoles, and 1,2,4-triazolo[3,4-b]1,3,4-thiadiazine ring system through the reaction of hydrazide derivatives with CS 2 in ethanolic potassium hydroxide, then acidification of it with HCl to afford the corresponding oxadiazole ring, also with NH 2 NH 2 gave the corresponding aminothioxotriazole moiety which they act as building blocks for the formation of different heterocycles when they react with phenacyl bromide to afford the corresponding 1,3,4-oxadiazol-2-yl)-4-phenyl butane-1,4-dione and [1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,4dione; respectively. Furthermore, all the synthesized compounds were confirmed through spectral analysis. Moreover, the synthesized heterocyclic exhibited anti-tumor activity against HepG2 and MCF-7 cell lines, which confirmed these results through docking simulation with PDBID :4hqd and PDBID: 5h38 and showed different binding affinity and confirmed the experimental results. Additionally; computational and experimental mechanical studies of compounds 3,5,6,7, 8, 9, and 10 optimized and obtained their physical descriptors via DFT/ B3LYP/6-311G(d) level and showed their stability of them.(c) 2023 Elsevier B.V. All rights reserved.