In Silico Exploration of the Molecular Mechanism of Cassane Diterpenoids on Anti-inflammatory and Immunomodulatory Activity

Journal of Chemical Information and Modeling
Ying WangHuiyuan Gao

Abstract

Cassane diterpenoids (CAs), recognized as main constituents of many medical plants of the genus Caesalpinia, exhibit diverse bioactivities, including anti-inflammatory and immunomodulatory activity, and also showed a therapeutic effect on rheumatoid arthritis (RA) according to previous work, including ours. In this study, 102 CA compounds were selected to explore the possible molecular mechanism of this class of natural products on anti-inflammatory and immunomodulatory activity using RA as a disease model through a series of in silico methods: chemical-similarity-based target prediction, molecular docking, and molecular dynamics (MD) simulation. As a consequence, four signaling pathways (TCR signaling pathway, TLR signaling pathway, VEGF signaling pathway, and osteoclast differentiation pathway) by which CAs exert their effect on inflammation and immunomodulation were identified. Furthermore, the binding modes of CAs complexing with several crucial targets, which were picked out by credible docking results and took part in these signaling pathways, were explored by MD simulations. This is the first time that the molecular mechanism of the anti-RA activity of natural CAs has been investigated with in silico methods, and these f...Continue Reading

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Citations

May 26, 2020·Journal of Biomolecular Structure & Dynamics·Jishun QuanMaosheng Cheng
Sep 5, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Zhan-Fang FanMao-Sheng Cheng
Aug 14, 2019·Journal of Chemical Information and Modeling·Tao ZengRuibo Wu
May 28, 2019·Journal of Chemical Information and Modeling·Habibah A WahabZoe Cournia

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