Network Pharmacology and Molecular Docking-Based Prediction of Pharmacological Properties of Osthole

Abstract

Objectives: In this study, the term called network pharmacology (NP) process which was used to understand the underlying mechanism of the pharmacological properties of Osthole. NP is developed that is used to understand drug actions and interactions with multiple targets and it is also capable of completely articulating the complexity between diseases and medications. The research was carried out for the identification of diverse drug-target interactions using NP to discover novel medications for difficult conditions such as Parkinson’s, Cancer, and Alzheimer’s disease and many more. Osthole was used for prediction which could be used in the pharmaceutical background. Methods: To understand the binding affinity of Osthole with the corresponding target proteins, it was analyzed. It was determined from the pathway by which diseases can be caused, such as cancer and Alzheimer’s disease. A PyRx tool was used to carry out the molecular docking. For this research, structures of protein and phytocompounds were retrieved from UniProtKB and PubChem. Furthermore, along with the help of BIOVIA discovery studio software, the protein structure was analyzed and ADMET screening was done to evaluate the Osthole pharmacological properties. Results: The ligands were retrieved for Osthole from PubChem, then target prediction was carried out where it showed 100 potential targets. The protein-protein network and interaction were done using the STRING database, in which it showed that these CREBBP, IDO1, and MAPK8 targets have maximum interactions followed by the Gene functional analysis, that is, go function and KEGG pathway. The molecular docking was carried out using PyRx in which 4U72 showed the best binding affinity to Osthole. Furthermore, visualization was done using BIOVIA Discovery Studio, which provided the 3D and 2D visualization. Conclusion: According to the results obtained for molecular docking, these target proteins have pharmacological effects which can be considered as suggestions for the investigation of the pharmacological mechanism of Osthole.