Network Pharmacology and Molecular Docking Approach to Investigate Multitarget Mechanisms of Active Components From Tinosporacrispa Against Obesity

Traditional plant medicines are an integral part of the discovery of modern-day medicines. Phytochemicals from leaves of Tinosporacrispa are regarded as a good source of organic anti-obesity compounds. However, neither the actual bioactive compound(s) in it nor the mechanism(s) by which they prevent obesity have been established. Consequently, network pharmacology approach was carried out to determine the mechanism(s) of action of major phyto constituents against obesity targets. Twenty-six phytochemicals reported in the plant were obtained from various databases like the Traditional Chinese Medicine Database platform (TCMSP) and Therapeutic Target Database (TTD). This study reveals the effect of these phytochemicals and illuminates their possible mechanism on various genes related to obesity. Disease-based databases were used to extract anti-obesity targets. A protein-protein interaction (PPI) network was constructed to demonstrate the interaction between the gene products. The PPI network was obtained using the string database and the edge, degree, and node details were collected. The network was visualized and formatted using Cytoscape. The molecular docking analysis was performed using PyRx software and the in-silico pharmacokinetic study was performed using various web tools. The results of the network pharmacology study indicated that EGFR was the main gene involved in the regulation of the antiobesity pathway. The molecular docking study was conducted for the selected compounds interacting with the EGFR gene. The highest docking score of -9.8 kcal/mol was exhibited by the compound N-Acetylanonaine with good pharmacokinetic properties. N-acetylanonaine can further act as lead molecules for development of potential anti-obesity agents.