Work

Bioinformatics-based discovery of a new norsesquiterpenoid from agarwood targeting CHRM2 and regulating the PI3K-Akt pathway in liver cancer

Year: 2025

Type: article

Abstract: A novel norsesquiterpenoid isolated from agarwood, features a rare oxaspiro[4.5]decane structure. It selectively inhibits human liver cancer cell proliferation (SMMC-7721) with an IC 50 of 18.82 μM, while showing weaker effects on gastric and ovarian cancer cells. Network pharmacology and molecular docking identified muscarinic acetylcholine receptor M2 (CHRM2) as a target, suggesting compound 1 disrupts the PI3K-Akt pathway. ADMET predictions indicate favorable pharmacokinetics. These findings position compound 1 as a promising CHRM2 antagonist for liver cancer therapy, highlighting the potential of natural product-based drug discovery. • A new norsesquiterpenoid from agarwooda novel. • MD simulations refined from 60 ns to 2 µs. • A novel CHRM2 antagonist for liver cancer.

Source: Phytochemistry Letters

DOI: 10.1016/j.phytol.2025.104101

Authors: Zi-Xiao Jiang, Jian Feng, Wen-Cheng Hou, Mei-Ran Wang, Shu-Nan Zhang, Hao-Jie Liang, Yang-Yang Liu

Institutions: Chinese Academy of Medical Sciences & Peking Union Medical College, Institute of Medicinal Plant Development

Language: English

Topic: Wood and Agarwood Research

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: hybrid

Estimated APC paid: $3,520