Docking Studies of Some Novel Kojic Acid Derivatives As Possible Tyrosinase Inhibitors
Azizeh Asadzadeh1*, Afshin Fassihi2, Parichehreh Yaghmaei1*, Morteza Pourfarzam31Department of Biology, Science and Research Branch, Islamic Azad University, Tehran, Iran 2Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran 3Department of Biochemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran. Corresponding Author Email : az.asadzadeh@yahoo.com
Abstract: Tyrosinase (E.C, 1.14.18.1) catalyzes two key reactions in mammalian melanogenesis. Hyperpigmentation caused by the overproduction of melanin in the skin. Enzymatic browning of fruits and vegetables and derived products is caused by tyrosinase. Therefore, tyrosinase inhibitors have potential applications in medicine, cosmetics and agriculture. The aim of this research is the bioinformatical study of tyrosinase inhibition by some Kojic acid Derivatives. In order to investigating the mode of interaction of the compounds with tyrosinase active site, Chemical structures of all compounds were designed using ChemDraw program, then were transferred into Hyperchem software and energy minimized. docking study was performed by Auto Dock 4.2 program and The resulting docking poses were analyzed in Auto Dock Tools, DS Visualizer and Ligplot softwares. Among the all studied compounds, Ligands 12, 20, 21 and 23 displayed good docking results, In fact, these compounds have the most negative ΔGbind that indicated favorable interactions with the key amino acid residues at active site of tyrosinase. The docked conformation revealed that these compounds could form metal-ligand interaction with The Cu2+ ions in the active site. These insilico results can thus serve as a template for further studies invitro and invivo.
Keywords: binding energy; Docking; Kojic acid; Tyrosinase Back to TOC