Interaction of benzenesulfonamide derivatives with Smyd3 using a theoretical model

Abstract

Cancer is a serious public health problem worldwide. This clinical pathology is associated with the activation/release of several biomolecules, including the Smyd proteins family. In this way, some studies indicate that Smyd3 is associated with cancer cells growth. It is important to mention that some drugs act as Smyd3 inhibitors in the treat some cancers. However, their interaction is very confusing; for this reason, the aim of this research was to evaluate the theoretical interaction of benzenesulfonamide and their derivatives (compounds 2 to 28) using 7o2c protein, novobiocin, BAY-6035, EPZ031686 and BCI-121 drugs as theoretical tools in DockingServer program. The results showed differences in the aminoacid residues involved in the interaction of benzenesulfonamide and their derivatives with 7o2c protein surface compared with novobiocin, BAY-6035, EPZ031686 and BCI-121 drugs. In additions, the inhibition constant (Ki) for benzenesulfonamide derivatives 2, 7, 8, 13, 14, 17, 20, 21, 24 and 28 was very lower compared to benzenesulfonamide, novobiocin, BAY-6035, EPZ031686 and BCI-121. In conclusion, the benzenesulfonamide derivatives 2, 7, 8, 13, 14, 17, 20, 21, 24 and 28 could be a good alternative as Smyd3 inhibitors to decrease cancer cells growth.