In Silico İnvestigating Scutellarin, Plantago Majör Flavonoid as an Alternative to Orlistat

Abstract

The World Health Organisation (WHO) defines obesity as an abnormal or excessive accumulation of fat in the body that may impair health. It is stated that the best drug recommended to treat obesity is orlistat. In this study, the binding potential of Scutellarin, a Plantago major flavonoid that may be an alternative to orlistat, to the 5NN8 PDB coded receptor was investigated in silico in order to shed light on new drug designs. The inhibition potential of Scutellarin and Orlistat compounds on α-glucosidase enzymes that enable rapid absorption of complex carbohydrates by converting them into glucose was investigated using UCSF Chimera-1.17.3 and AutoDockTools-1.5.6 software. BIOVIA Discovery Studio software was used to visualise the results and elucidate the docking mechanisms. In this study, the results of the molecular docking study performed between the 5NN8 protein obtained from the protein data bank and the control compounds Orlistat and Scutellarinin; the binding score between 5NN8 and Orlistat was calculated as -6.0 kcal/mol, while the binding score between 5NN8 and Scutellarinin was calculated as -7.5 kcal/mol. The inhibitory activity of Scutellarin against α-glucosidase was evaluated in comparison with the standard inhibitor Orlistat. It was shown that the binding score of Scutellarin compound found by molecular docking study was -7.5 kcal/mol, which is better than Orlistat -6.0 kcal/mol. In addition, the pharmacological and toxicological properties of the studied compounds were studied in silico with the help of drug-likeness and ADMET analysis. ADMET study showed that Scutelleranin has a non-toxic structure. Although these results show that Scutellarin may have the potential to be an obesity inhibitor, it is clear that further in vivo and in vitro studies will be needed.