ORIGINAL ARTICLE   

Minerva Biotecnologica 2020 December;32(4):155-64

DOI: 10.23736/S1120-4826.20.02684-1

Copyright © 2020 EDIZIONI MINERVA MEDICA

lingua: Inglese

In silico analysis based on constituents of the medicinal plant Xuebijing (XBJ) to identify candidate treatment agents for sepsis in the omics-driven research era

Zhenyu XU ¹, Na YIN ², Rongrong REN ², Zhengshang RUAN ² ✉

¹ Emergency Department, Seventh People’s Hospital of Shanghai, University of Traditional Chinese Medicine, Shanghai, China; ² Department of Anesthesiology and Surgical Intensive Care Unit, Xin Hua Hospital, School of Medicine, Shanghai Jiao Tong University, Shanghai, China

BACKGROUND: Sepsis is the most common cause of mortality in intensive care units. The activation of toll-like receptor 4 (TLR4) and its recognition by myeloid differentiation 2 (MD-2) amplify a cascade of cytokinin production responsible for the inflammation in sepsis.
METHODS: We designed a drug discovery study screening for sepsis treatments that included network analysis and prediction of protein-protein interactions (PPIs), molecular docking and possible toxicity evaluation. We identified the phytoconstituents of Xuebijing (XBJ) in the literature and tabulated them to construct a network analysis and identify all the bioactive agents according to their organic class.
RESULTS: Our molecular docking analysis showed strong binding energies for cryptotanshinone and tanshinone IIA (docking scores for MD-2 of -9.3 and -9.2 kcal/mol, respectively). We identified MD-2 as a target of the potent bioactive component cryptotanshinone confirming a possible inhibitory effect against the cytokine response causing sepsis.
CONCLUSIONS: Our findings suggest that the phytoconstituent cryptotanshinone may inhibit the inflammatory cascade in sepsis and should be studied as a candidate treatment against sepsis-like diseases.

KEY WORDS: Sepsis; Xuebijing; Cryptotanshinone