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

作　　者：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 

机构地区：[1]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 Medic1,Shenyang Pharmaceutical University,Shenyang 110016,China [2]Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education,Shenyang Pharmaceutical University,Shenyang 110016,China [3]Wuya College of Innovation,Shenyang Pharmaceutical University,Shenyang 110016,China

出　　处：《Chinese Chemical Letters》2024年第8期294-298,共5页中国化学快报（英文版）

基　　金：supported by the National Natural Science Foundation of China(Nos.82073736,81872766);Science and Technology Planning Project of Liaoning Province(No.2021JH1/10400049);Liaoning revitalization talents program(Nos.XLYC2002066,XLYC2007180).

摘　　要：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[6.6.1.0^(2,6).0^(8,13)]pentadecane and tetracyclo[5.3.0.1^(2,5).2^(4,11)]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 25μmol/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.

关 键 词：Daphne altaica Pall. Molecular networking MolNetEnhancer NAP Unprecedented meroterpenoid frameworks Neuroprotective activities Acetylcholinesterase inhibitors 

分 类 号：O629.61[理学—有机化学] R914[理学—化学]