An in-silico study on some synthesized triazole derivatives as tyrosinase inhibitors

Tyrosinase is a crucial enzyme in melanogenesis pathway. However, overexpression oroveractivity of this enzyme result in some disorders such as melanoma, age spots, melasma, pregnantspots, etc. In these days, a lot of research is being done to find safe and potent tyrosinase inhibitors [۱].In order to predict the type and position of interactions between ligands and enzyme, we examined themolecular docking studies of three novel synthesized triazole derivatives (L۱, L۲ and L۳) on tyrosinaseactivity [۲]. The protein data bank (www.rcsb.org) provided the mushroom tyrosinase pdb file (PDBID: ۲Y۹X) and the ligands were designed and optimized using Gaussian ۰۹W software. Then, introducetyrosinase and ligands close to each other by means of Visual Molecular Dynamics (VMD) software.Then, direct and rigid dockings were run by AutoDock ۴.۲.۶ software [۳]. AutoDock ۴.۲.۶, DiscoveryStudio, LigPlot and PyMOL software were used to analyze the docking results. The outcomesdemonstrated that there were a variety of interactions between the ligands and the enzyme, includinghydrophobic, electrostatic and hydrogen bond interactions. Additionally, the compounds interact withthe important enzyme residues. The binding energies of all the compounds are roughly the same, withL۳ having the lowest binding energy. The overall results indicate, the L۳ anticipation as more potentinhibitor than the other ones and might be more considered for further studies in food, pharmaceuticaland agricultural industries.

کلیدواژه ها:

Mushroom tyrosinase ، Inhibitors ، Triazole compounds ، Molecular docking