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综合计算靶标捕捞方法鉴定土荆芥醇假定靶标。

Comprehensive computational target fishing approach to identify Xanthorrhizol putative targets.

机构信息

Department of Food Sciences, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600, Bangi, Selangor, Malaysia.

Innovative Center for Confectionery Technology (MANIS), Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600, Bangi, Selangor, Malaysia.

出版信息

Sci Rep. 2021 Jan 15;11(1):1594. doi: 10.1038/s41598-021-81026-9.

DOI:10.1038/s41598-021-81026-9
PMID:33452398
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7810825/
Abstract

Xanthorrhizol (XNT), is a bioactive compound found in Curcuma xanthorrhiza Roxb. This study aimed to determine the potential targets of the XNT via computational target fishing method. This compound obeyed Lipinski's and Veber's rules where it has a molecular weight (MW) of 218.37 gmol, TPSA of 20.23, rotatable bonds (RBN) of 4, hydrogen acceptor and donor ability is 1 respectively. Besides, it also has half-life (HL) values 3.5 h, drug-likeness (DL) value of 0.07, oral bioavailability (OB) of 32.10, and blood-brain barrier permeability (BBB) value of 1.64 indicating its potential as therapeutic drug. Further, 20 potential targets were screened out through PharmMapper and DRAR-CPI servers. Co-expression results derived from GeneMANIA revealed that these targets made connection with a total of 40 genes and have 744 different links. Four genes which were RXRA, RBP4, HSD11B1 and AKR1C1 showed remarkable co-expression and predominantly involved in steroid metabolic process. Furthermore, among these 20 genes, 13 highly expressed genes associated with xenobiotics by cytochrome P450, chemical carcinogenesis and steroid metabolic pathways were identified through gene ontology (GO) and KEGG pathway analysis. In conclusion, XNT is targeting multiple proteins and pathways which may be exploited to shape a network that exerts systematic pharmacological effects.

摘要

姜黄素（XNT）是姜黄属植物中发现的一种生物活性化合物。本研究旨在通过计算靶点捕捞方法确定 XNT 的潜在靶点。该化合物符合 Lipinski 和 Veber 规则，分子量（MW）为 218.37 gmol，TPSA 为 20.23，旋转键（RBN）为 4，氢受体和供体能力分别为 1。此外，它还具有半衰期（HL）值 3.5 h、药物相似性（DL）值 0.07、口服生物利用度（OB）32.10 和血脑屏障通透性（BBB）值 1.64，表明其具有治疗药物的潜力。进一步，通过 PharmMapper 和 DRAR-CPI 服务器筛选出 20 个潜在靶点。来自 GeneMANIA 的共表达结果表明，这些靶点与总共 40 个基因相连，并具有 744 个不同的联系。四个基因 RXRA、RBP4、HSD11B1 和 AKR1C1 表现出显著的共表达，主要参与类固醇代谢过程。此外，在这 20 个基因中，通过基因本体论（GO）和 KEGG 途径分析，鉴定出 13 个与细胞色素 P450、化学致癌和类固醇代谢途径相关的高表达基因与外源性物质有关。总之，XNT 靶向多种蛋白质和途径，可能被用来构建一个发挥系统药理学作用的网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a942/7810825/7ce2add59ee8/41598_2021_81026_Fig7_HTML.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a942/7810825/7ce2add59ee8/41598_2021_81026_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a942/7810825/edca4fcd5ad6/41598_2021_81026_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a942/7810825/13ef6a59851f/41598_2021_81026_Fig2_HTML.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a942/7810825/6eb3cd3f36ee/41598_2021_81026_Fig5_HTML.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a942/7810825/7ce2add59ee8/41598_2021_81026_Fig7_HTML.jpg

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