An integrated approach of network based system pharmacology approach and molecular docking to explore multiscale role of Pinus roxburghii and investigation into its mechanism

Abstract

Background: Pinus roxburghii extract is a multi composed mixture of constituent compounds known to be used as an alternative medicine to treat various diseases. However, due to complex nature the knowledge about its therapeutic range and mechanism of action is still in its infant state. By interpreting the behaviour pattern of complex regulatory networks during various states such as healthy, diseased etc the chances are increased for new target identification, and disease prediction. Objective: Therefore, it is necessary to exploit the regulatory network of Pinus plant to elucidate its mechanism of action and prospective roles. Materials and Methods: In the present work, chemical prediction, target prediction, network biology, virtual screening, binding affinity and molecular docking approaches have been integrated to unravel the multiple potentials of the Pinus plant. Results: The dataset contained constituent molecules and 121 targets that are mapped to drug-target and drug-target-pathway networks to elucidate the relationships amongst the constituent molecules and the targets. The HSD17B1 target with the central role in Pinus regulatory network was screened as the aspiring target; the predicted association between the target and the molecules was validated with the help of molecular docking to obtain Pinus plant constituents (Rutin, Cedeodarin and Isorhamnetin) to treat Cancer and Epilepsy. Conclusion: The Pinus plant shows potential to show anti-cancer activity although the experimental validation will definitely be required but the study shows the path to work in the similar area