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降二氢荷叶碱C，一种从[植物名称未给出]中提取的新型倍半木脂素二聚体：生物活性及理论研究

Nuciferol C, a new sesquineolignan dimer from L.: bioactivity and theoretical investigation.

作者信息

Elsbaey Marwa, Igarashi Yasuhiro, Alnajjar Radwan, Darwish Khaled M, Miyamoto Tomofumi

机构信息

Pharmacognosy Department, Faculty of Pharmacy, Mansoura University Mansoura 35516 Egypt

Biotechnology Research Center and Department of Biotechnology, Toyama Prefectural University 5180 Kurokawa, Imizu Toyama 939-0398 Japan.

出版信息

RSC Adv. 2024 Aug 16;14(36):25900-25907. doi: 10.1039/d4ra02940b.

DOI:10.1039/d4ra02940b
PMID:39157580
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11328675/
Abstract

Nuciferol C (NC), an undescribed dimer of nuciferol B (NB), was isolated from the endocarp of L. The planar structure of NC was determined using 1D- and 2D-NMR spectroscopy as well as high resolution MS spectrometry. The absolute configuration was concluded based on analysis of NOESY spectra. NC showed cytotoxic activity against colon cancer cells (CaCo-2) with an IC value of 76 μM, and significantly decreased the expression of human epidermal growth factor receptor (EGFR) and tumor necrosis factor alpha (TNF-α) in CaCo-2 as compared with untreated cells by 39% and 33%, respectively ( < 0.05). In addition, NC exhibited anti-herpes simplex virus (HSV-I) activity with an IC value of 23 μM. study of NC was implemented at three levels: density functional theory (DFT) was used to study its electronic properties, molecular mechanics was used to estimate the docking results, and finally, molecular dynamic simulation was used to study the behavior and stability of NC inside the active site of the target protein of HSV-1.

摘要

石蒜醇C（NC）是一种尚未描述的石蒜醇B（NB）二聚体，从石蒜的内果皮中分离得到。通过一维和二维核磁共振光谱以及高分辨率质谱测定了NC的平面结构。基于对核Overhauser效应光谱（NOESY）的分析确定了其绝对构型。NC对结肠癌细胞（CaCo-2）显示出细胞毒性活性，IC50值为76μM，与未处理的细胞相比，CaCo-2中人类表皮生长因子受体（EGFR）和肿瘤坏死因子α（TNF-α）的表达分别显著降低39%和33%（P<0.05）。此外，NC表现出抗单纯疱疹病毒（HSV-I）活性，IC50值为23μM。对NC的研究在三个层面展开：采用密度泛函理论（DFT）研究其电子性质，运用分子力学估算对接结果，最后通过分子动力学模拟研究NC在HSV-1靶蛋白活性位点内的行为和稳定性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/46f364855a09/d4ra02940b-f10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/00cd43f35291/d4ra02940b-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/e42e0dbfa685/d4ra02940b-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/ddbd841eefc9/d4ra02940b-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/ba1ad782c315/d4ra02940b-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/5515de949f9d/d4ra02940b-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/cab654b78c4f/d4ra02940b-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/ce261a91f43c/d4ra02940b-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/c3bf8b2d34f9/d4ra02940b-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/4a68873df9d0/d4ra02940b-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/46f364855a09/d4ra02940b-f10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/00cd43f35291/d4ra02940b-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/e42e0dbfa685/d4ra02940b-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/ddbd841eefc9/d4ra02940b-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/ba1ad782c315/d4ra02940b-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/5515de949f9d/d4ra02940b-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/cab654b78c4f/d4ra02940b-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/ce261a91f43c/d4ra02940b-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/c3bf8b2d34f9/d4ra02940b-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/4a68873df9d0/d4ra02940b-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ded/11328675/46f364855a09/d4ra02940b-f10.jpg

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