Study on pharmacodynamic material basis and mechanism of anti-inflammatory effect of Tibetan medicine Gentiana lawrencei var. farreri based on UPLC-Q-TOF/MS combined with network pharmacology and molecular docking

Abstract

Gentiana lawrencei var. farreri (GLF) is one of the varieties of the Tibetan medicinal herb “Bang Jian”, known as “Longdanhua” have been employed in Tibetan medicine for the treatment of inflammatory-related diseases. However, the anti-inflammatory effect of its play on the pharmacodynamic material and anti-inflammatory mechanism are still unclear. Therefore, in this study, we proposed UPLC-Q-TOF/MS combined with network pharmacology, molecular docking and in vitro experimental validation to explore the material basis and potential mechanism of the anti-inflammatory effect of GLF. Firstly, 43 compounds of GLF were identified by UPLC-Q-TOF/MS. Next, the potential 6 core active components, 15 core targets and 5 key pathways of GLF for the treatment of inflammation were used to predicted by network pharmacology. Then, molecular docking was used to validate the binding ability of core chemical constituents and core targets of GLF, and the results showed that the 6 core chemical constituents could bind well to 15 core targets, among which isoorientin had the lowest binding energy to AKT1 (−10.5 kcal mol−1). Finally, the promising anti-inflammatory activity of the key component isoorientin was verified by the LPS-induced macrophage inflammation model in RAW264.7 mice. This study revealed the anti-inflammatory pharmacodynamic material basis and mechanism of GLF, which provide a theoretical basis for the development, utilization, and clinical application of GLF.

Keywords

• Gentiana lawrencei var. farreri
• UPLC-Q-TOF/MS
• Pharmacodynamic material basis
• Anti-inflammatory
• Network pharmacology
• Molecular docking