Theoretical Evaluation of Furanone and its Derivatives for the Treatment of Cancer Through Eag-1 Inhibition

Abstract

Several studies suggest that some drugs such as astemizole and tetrandine can inhibit the expression of Eag-1 in cancer cells. Analyzing these data, this study aimed to evaluate the theoretical interaction of furanone (compound 1) and its derivatives (compounds 2 to 30) with Eag-1 using the 7CN1 protein as a theoretical model; in addition, astemizole, tetrandine, N-(4-(2-(Diethylamino)ethoxy)phenyl)-2- nitro-4-(trifluoromethyl)-aniline (DNTA), 1-Dimethylamino-3-[4-(2-nitro-4-trifluoromethyl-phenyl-amino)-phenoxy]-propan-2-ol (ZVS-08), and 3-Chloro-N-{2-[3,5-dibromo-4-(3-di-methyl-amino-propoxy)-phenyl]-ethyl}-4-metho-xy-benzamide (PD) were used as controls in the DockingServer software. Results showed that interaction of compounds 1-30, DNTA, ZVS-08, and PD with 7CN1 protein surface involves different aminoacid residues. Besides, inhibition constant was lower for furanone derivatives 7, 12, 16, 20, 25, 26, 29, and 30 compared to astemizole, tetrandine, DNTA, ZVS-08, and PD. These data suggest that furanone derivatives 7, 12, 16, 20, 25, 26, 29, and 30 could act as Eag-1 inhibitors in cancer cells. Therefore, these furenone derivatives could be good candidates for the treatment of cancer.