Bioassay-Guided Isolation of Hepatoprotective Lignans from Vernonia cinerea: DeepSAT-Driven Structural Elucidation and Predictive Mechanistic Insights Against Drug-Induced Liver Injury

Abstract

Three new dibenzylbutane lignans, vernolignans A−C (1−3), along with three known compounds (4−6), were isolated from Vernonia cinerea through a bioactivity-guided isolation process. The planar structures of the new compounds (1−3) were elucidated through comprehensive analysis of HR-ESI-MS, 1D/2D NMR data, with the assistance of AI-based structure annotation tool DeepSAT. The absolute configurations of 1-3 were determined by comparing the experimental and calculated ECD spectra. Compounds 2 and 3 exhibited significant improvements in cell viability and attenuated acetaminophen-induced alanine aminotransferase levels in murine hepatocytes at 20 μM. Bioinformatics analysis and molecular docking suggested that BRAF might be a potential target for these lignans.

Supplementary files

Article information

Article type
Research Article
Submitted
16 Apr 2025
Accepted
21 Jun 2025
First published
26 Jun 2025

RSC Med. Chem., 2025, Accepted Manuscript

Bioassay-Guided Isolation of Hepatoprotective Lignans from Vernonia cinerea: DeepSAT-Driven Structural Elucidation and Predictive Mechanistic Insights Against Drug-Induced Liver Injury

M. Li, M. K. Zhang, X. Song, Y. Zhong, M. Gui, J. Ping, Y. Cai and R. Yuan, RSC Med. Chem., 2025, Accepted Manuscript , DOI: 10.1039/D5MD00331H

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