Exploring the molecular mechanism of anti-inflammatory action of Coriandrum sativum using network pharmacology, molecular dynamic simulation, and density functional theory

Coriandrum sativum (C. sativum) has been reported to show anti-inflammatory activity. However, the phytochemicals and targets responsible for this activity have not been investigated. This work aims to elucidate the potential mechanisms of action of phytochemical components of C. sativum using network pharmacology, Molecular Dynamic Simulation (MD), and Density Functional Theory (DFT) methods. Using the CytoHubba plugin of Cytoscape 3.9.1, we identified 20 hub genes, including AKT1, GAPDH, TNF, SRC, MAPK3, EGFR, PTGS2 so on, highlighting their significance in inflammation treatment. After that molecular docking was conducted with the topmost target protein AKT1 and with TNF and PTGS2 which are well-known molecular targets for inflammation. Finally, MD simulation was carried out for the complexes of PTGS2-phytochemicals. Results of molecular docking, and MD simulation show that Angelicin, Luteolin, Coriandrin, and Ligustilide may be potentially key compounds for anti-inflammatory activity. The top simulated compounds were further analyzed using the HOMO–LUMO energy gap and global reactivity parameters using DFT calculation. The results of this work provide valuable insights into the potential anti-inflammatory activity of C. sativum which could be applied in the prevention and treatment of diseases related to inflammation. The identified phytochemicals can be investigated in vitro and in vivo experiments for further evaluation.