Target Level (Ligand/Receptor Based) Analysis of Anti-oxidant Enzymes Modulating Activity of Phytochemicals of Dillenia pentagyna

Abstract

Antioxidants play a very important role in alleviating problems related to oxidative stress. They affect beneficial metabolic and cellular processes and also play key role in pathological conditions of the body. It is normally balanced by endogenous antioxidant system like a modulating in enzymatic activity of super oxide dismutase, catalase and Glutathione peroxidase. Present study was aimed at assessing the in-silico based drug development of modulating antioxidant enzyme activity with the help of known compounds of Dillenia pentagyna. Draw and energy minimization and simulation of phytochemicals of 2D, 3D structure of Dillenia pentagyna (Eleven) were docked with that of antioxidant enzymes by PyRx (AutoDock) and Discovery studio 3.1 version. All Phytochemicals were bound with all three anti-oxidant enzymes. The results show that all phytochemical compounds possessed potential agonist characteristics that is capable of enhance the anti-oxidant enzymes activity that is first line of defense against the reactive oxygen species. Among these two compounds that code was Dillnia-5 ,6 showed better affinity towards SOD and CAT with docking score -8.4, -7.6 and -8.0,-8.0 respectively. The phytocompound code dilinia-8 highest docking scores -7.0 respectively. Therefore, we can infer that Dillnia-5 and Dillnia -6 and Dillinia-8 have direct affinity towards SOD and hence these lead molecules activate SOD and CAT, GPx enzymes. Endogenous oxidant scavenging enzymes were act as oxidative stress balancing. Further studies are needed to prove its mechanisms in vitro condition.