Molecular Docking Based Predictive Study of Bougainvillea Glabra against Mtorc1 Protein for the Treatment of Diabetic Nephropathy: Network Pharmacology

Abstract

Background: The decline in kidney function experienced by people with type 1 and type 2 diabetes who are chronically ill is known as diabetic nephropathy (DN) or diabetic kidney disease. The condition is known to progress in a number of stages and is related to blood pressure and glycemic management. Nevertheless, despite strict blood sugar management, the prevalence of chronic kidney disease (CKD) in diabetic patients has not decreased over the past 20 years, which has led to the discovery of new risk factors for the illness's development. The medical characteristics of the Paper Flower, Bougainvillea spectabilis, include anti-inflammatory, anti-hepatotoxic, anti-inflammtory, anti-hyperlipidemic, antibacterial, antioxidant, and antiulcer capabilities. Alkaloids, flavonoids, glycosides, phenolics, phytobannins, quinones, saponins, tannins, and terpenoids are examples of phytoconstituents that have been claimed to have medicinal characteristics. Method: In the current study, a molecular docking technique was used to try and identify mTORC1protein inhibitors. A grid-based docking strategy was used to determine the binding using the Auto Dock software. Merck Molecular Force Field was used to build the 2D structures of compounds, convert them to 3D, and then energetically reduce them up to arms gradient of 0.01. (MMFF). Result: The molecular docking of Ferulic acid & Gallic acid with mTORC1 protein showed binding energy (Kcal/mol) -5.37 & -4.56 respectively. Conclusion: Theoretically, all the ligand molecules have shown encouraging docking score. The docking result of ferulic acid revealed that their docking scores was -5.37 kcal mol–1, and it can be predicted as good inhibitor of mTORC1 protein and thereby prevents dysregulation of intracellular protein synthesis and the metabolic balance along with decreasing oxidative stress on the kidney.