首页|Rapid discovery of two unprecedented meroterpenoids from Daphne altaica Pall.using molecular networking integrated with MolNetEnhancer and Network Annotation Propagation

Rapid discovery of two unprecedented meroterpenoids from Daphne altaica Pall.using molecular networking integrated with MolNetEnhancer and Network Annotation Propagation

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Under the guidance of the approach which integrates molecular networking,MolNetEnhancer and Net-work Annotation Propagation(NAP),daphnaltaicanoids A and B(1 and 2)with unprecedented 9-oxa-tetracyclo[6.6.1.02,6.08,13]pentadecane and tetracyclo[5.3.0.12,5.24,11]tridecane central frameworks were iso-lated from Daphne altaica Pall.,representing two types of unparalleled meroterpenoid cores.Their struc-tures were elucidated by extensive spectroscopic analysis,nuclear magnetic resonance(NMR)calcula-tions,DP4+analysis and electronic circular dichroism(ECD)calculations.The plausible biosynthetic path-ways for 1 and 2 were postulated.Biologically,2 exerted potent neuroprotective activities which were su-perior to trolox at 12.5 and 25 μmol/L.Moreover,1 and 2 exhibited more noticeable acetylcholinesterase inhibitory activities than donepezil.Molecular docking simulations were performed to explore the inter-molecular interaction of compounds 1 and 2 with acetylcholinesterase.The bioactivity evaluation results highlight the prospects of 1 and 2 as a novel category of neurological agents.

Daphne altaica Pall.Molecular networkingMolNetEnhancerNAPUnprecedented meroterpenoid frameworksNeuroprotective activitiesAcetylcholinesterase inhibitors

Wei-Yu Zhou、Zi-Han Xi、Ning-Ning Du、Li Ye、Ming-Hao Jiang、Jin-Le Hao、Bin Lin、Guo-Dong Yao、Xiao-Xiao Huang、Shao-Jiang Song

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Key Laboratory of Computational Chemistry-Based Natural Antitumor Drug Research & Development,Liaoning Province,Engineering Research Center of Natural Medicine Active Molecule Research & Development,Liaoning Province,Key Laboratory of Natural Bioactive Compounds Discovery & Modification,Shenyang,School of Traditional Chinese Materia Medica,Shenyang Pharmaceutical University,Shenyang 110016,China

Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education,Shenyang Pharmaceutical University,Shenyang 110016,China

Wuya College of Innovation,Shenyang Pharmaceutical University,Shenyang 110016,China

2024

10.1016/j.cclet.2023.109030

中国化学快报(英文版)
中国化学会

中国化学快报(英文版)

CSTPCD
影响因子：0.771
ISSN：1001-8417
年,卷(期)：2024.35(8)