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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Daphnane diterpenoids from the stems of Trigonostemon lii and their anti-HIV-1 activity
Shi-Fei Li1, Yu Zhang, Ning Huang
1State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650201, People's Republic of China.
Abstract:
Thirteen highly oxygenated daphnane diterpenoids, including six known compounds, were isolated from the stems of Trigonostemon lii. The structures were elucidated by extensive spectroscopic analyses including 2D NMR spectroscopy (HSQC, (1)H-(1)H COSY, HMBC, and ROESY) and mass spectrometry. The absolute stereochemistries of compounds were established on the basis of CD spectra. Four of the compounds showed modest anti-HIV-1 activity (EC50=2.04, 9.17, 11.42, and 9.05 μg/ml, TI=26.49, >21.81, 9.32, and 9.56, respectively) in vitro.
