In-silico studies of phytoconstituents of Bacopa monnieri and Centella asiatica with Crystal structure of Myelin Oligodendrocyte Glycoprotein against primary demyelination in Multiple Sclerosis

Abstract

There is a rapid spread of Multiple Sclerosis disorder across the globe. There are around 2.8 million cases of Multiple Sclerosis in the world; among them, 1 million are just present in the US. Many drugs have been tested on MS patients but there is no effective treatment for MS till now. Many inhibitors, such as dronabinol, and nabilone, have been used to treat MS. So, we tested different compounds from Bacopa monnieri and Centella asiatica to inhibit the symptoms caused by MS. We targeted the 1PY9 receptor as it has shown some good results in experimental labs. In this article, we will study the binding interactions through the molecular docking model. Our study provided insight into possible treatments for MS during interactions between various bioactive compounds and MS receptors. This study found that Bacosine, Ursolic acid, Betulinic acid, Stigmastanol and Stigmasterol have the potential to inhibit the 1PY9 receptor and their binding energies are-10.12 kcal/mol,-9.52 kcal/mol,-8.95 kcal/mol,-9.93kcal/mol, and-9.51 kcal/mol. Based on bioavailability radar studies, Madecassic acid and Terminolic acid are two bioactive compounds that can be further used in Sclerosis disorders.