Integrating Network Pharmacology and Molecular Docking Approaches to Decipher the Multi-Target Pharmacological Mechanism of Abrus precatorius L. Acting on Diabetes

Abstract

Type 2 diabetes mellitus (T2DM) is a notable health care load that imposes a serious impact on the quality of life of patients. The small amount of reported data and multiple spectra of pathophysiological mechanisms of T2DM make it a challenging task and serious economic burden in health care management. Abrus precatorius L. is a slender, perennial, deciduous, and woody twining plant used in various regions of Asia to treat a variety of ailments, including diabetes mellitus. Various in vitro studies revealed the therapeutic significance of A. precatorius against diabetes. However, the exact molecular mechanism remains unclarified. In the present study, a network pharmacology technique was employed to uncover the active ingredients, their potential targets, and signaling pathways in A. precatorius for the treatment of T2DM. In the framework of this study, we explored the active ingredient–target–pathway network and figured out that abrectorin, abrusin, abrisapogenol J, sophoradiol, cholanoic acid, precatorine, and cycloartenol decisively contributed to the development of T2DM by affecting AKT1, MAPK3, TNFalpha, and MAPK1 genes. Later, molecular docking was employed to validate the successful activity of the active compounds against potential targets. Lastly, we conclude that four highly active constituents, namely, abrusin, abrisapogenol J, precatorine, and cycloartenol, help in improving the body’s sensitivity to insulin and regulate the expression of AKT1, MAPK3, TNFalpha, and MAPK1, which may act as potential therapeutic targets of T2DM. Integrated network pharmacology and docking analysis revealed that A. precatorius exerted a promising preventive effect on T2DM by acting on diabetes-associated signaling pathways. This provides a basis to understand the mechanism of the anti-diabetes activity of A. precatorius.

Integrated network pharmacology and molecular modeling approach for the discovery of novel potential MAPK3 inhibitors from whole green jackfruit flour targeting obesity-linked diabetes mellitus

“…The binding interactions were similar and the docking was accurate, according to a previous study by Noor et al (2022) , where selected phytochemicals from Abrus precatorius were docked into the human MAPK3 inhibitor binding site (PDB ID: 2ZOQ) [ 41 ]. Since the phytochemicals like abrisapogenol J, precatorine, sophoradiol, and others were found to interact with the key residues of the protein, they were predicted to have biological activity.…”

Integrated Pangenome Analysis and Pharmacophore Modeling Revealed Potential Novel Inhibitors against Enterobacter xiangfangensis

“…Molecular docking has become a lightning rod for validating the stability between compounds and targets [ 58 , 59 , 60 ]. Molecular docking approach was employed to identify the compounds with the best residue interactions with the target proteins.…”

Network Pharmacology and Bioinformatics Approach Reveals the Multi-Target Pharmacological Mechanism of Fumaria indica in the Treatment of Liver Cancer

“…Hussain et al [8] evaluated the chemo-preventive effect of F. indica against N-nitrosodiethylamine and CCl4-induced hepatocellular carcinoma in Wistar rats. Their findings powerfully support that treatment with F. indica significantly reduced the liver injury and restored the entire liver cancer markers Network pharmacology (NP) is a field of study that is based on systems biology and multi-directional pharmacology [9]. Rather than focusing on the single-target procedure in which drugs work, it looks at the multi-target process in which drugs work [10].…”