Synthesis, Characterization and In Silico Biological and Anticancer Activity of 3-(2-Fluorophenyl)-N-(4-Fluorophenyl)- 7H-[1,2,4] Triazolo[3,4-b] [1,3,4] Thiadiazin-6-Amine

Abstract

Drug discovery for different cancers is of great importance to deal with rising cases of drug resistance and tumor recurrence. Here, we have designed and synthesized novel 3-(2-fl uorophenyl)-N- (4-fl uorophenyl)-7H-[1,2,4] triazolo[3,4-b][1,3,4]thiadiazin-6-amine (BC) compound through multistep reaction pathway. The structural elucidation of the synthesized compound has been accomplished using FT-IR, 1H NMR, and 13C NMR methods. The structure obtained from these techniques was then converted into a 3D structure using OpenBabel to evaluate the biological and anticancer activity through in silico method. The in-silico analysis revealed that BC has a cautionary pharmacokinetic profi le with good druglikeness and gastrointes tinal absorption. Pass and gene expression studies show that they are more effective against cancer as they can inhibit important molecular targets implicated in cancer proliferation and induce autophagy and ferroptosis and also, they play a role in treating diabetes type II. It was observed that BC can inhibit ovarian adenocarcinoma, glioblastoma, and renal carcinoma cell line up to 70 %. Thus, it is concluded that, BC is a promising anti-cancer compound which should be employed for in-vitro anti-cancer studies.