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Analysis of the multi-physiological and functional mechanism of wheat alkylresorcinols based on reverse molecular docking and network pharmacology
Food & Function ( IF 5.1 ) Pub Date : 2022-07-25 , DOI: 10.1039/d2fo01438f Yulong Wei 1 , Ning Yu 2 , Ziyuan Wang 1 , Yiming Hao 1 , Zongwei Wang 1 , Zihui Yang 1 , Jie Liu 1 , Jing Wang 1
Food & Function ( IF 5.1 ) Pub Date : 2022-07-25 , DOI: 10.1039/d2fo01438f Yulong Wei 1 , Ning Yu 2 , Ziyuan Wang 1 , Yiming Hao 1 , Zongwei Wang 1 , Zihui Yang 1 , Jie Liu 1 , Jing Wang 1
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Alkylresorcinols (ARs) are phenolic lipids present in the bran part of whole grain wheat and rye, which possess antioxidant, anti-inflammatory, anti-cancer and anti-tumor properties. The physiological activities of ARs have been proven to be diverse; however, the specific molecular mechanisms are still unclear. In this study, reverse virtual screening and network pharmacology were used to explore the potential molecular mechanisms of the physiological function of ARs and their endogenous metabolites. The Metascape database was used for GO enrichment and KEGG pathway analysis. Furthermore, molecular docking was used to investigate the interactions between active compounds and potential targets. The results showed that the bioavailability of most ARs and their endogenous metabolites was 0.55 and 0.56, while the bioavailability of certain endogenous metabolites was only 0.11. Multiplex analysis was used to screen 73 important targets and 4 core targets (namely, HSP90AA1, EP300, HSP90AB1 and ERBB2) out of the 163 initial targets. The important targets involved in the key KEGG pathway were pathways in cancer (hsa05200), lipid and atherosclerosis (hsa05417), Th17 cell differentiation (hsa04659), chemical carcinogenesis–receptor activation (hsa05207), and prostate cancer (hsa05215). The compounds involved in the core targets were AR-C21, AR-C19, AR-C17, 3,5-DHPHTA-S, 3,5-DHPHTA-G, 3,5-DHPPTA, 3,5-DHPPTA-S, 3,5-DHPPTA-G, 3,5-DHPPTA-Gly and 3,5-DHPPA-G. The interaction force between them was mainly related to hydrogen bonds and van der Waals. Overall, the physiological activities of ARs are not only related to their multiple targets, but may also be related to the synergistic effect of their endogenous metabolites.
中文翻译：
基于反向分子对接和网络药理学分析小麦烷基间苯二酚的多生理和功能机制
烷基间苯二酚 (AR) 是存在于全麦小麦和黑麦麸皮部分的酚类脂质，具有抗氧化、抗炎、抗癌和抗肿瘤特性。 ARs的生理活性已被证明是多种多样的；然而，具体的分子机制仍不清楚。本研究利用反向虚拟筛选和网络药理学探讨ARs及其内源代谢物生理功能的潜在分子机制。 Metascape数据库用于GO富集和KEGG通路分析。此外，分子对接用于研究活性化合物和潜在靶标之间的相互作用。结果显示，大多数AR及其内源代谢物的生物利用度为0.55和0.56，而某些内源代谢物的生物利用度仅为0.11。采用多重分析从163个初始靶标中筛选出73个重要靶标和4个核心靶标（即HSP90AA1、EP300、HSP90AB1和ERBB2）。关键KEGG通路中涉及的重要靶点是癌症通路(hsa05200)、脂质和动脉粥样硬化通路(hsa05417)、Th17细胞分化通路(hsa04659)、化学致癌作用-受体激活通路(hsa05207)和前列腺癌通路(hsa05215)。核心靶点涉及的化合物有AR-C21、AR-C19、AR-C17、3,5-DHPHTA-S、3,5-DHPHTA-G、3,5-DHPPTA、3,5-DHPPTA-S、 3,5-DHPPTA-G、3,5-DHPPTA-Gly 和 3,5-DHPPA-G。它们之间的相互作用力主要与氢键和范德华有关。总体而言，AR的生理活性不仅与其多靶点有关，还可能与其内源代谢产物的协同作用有关。
更新日期：2022-07-25
中文翻译：
基于反向分子对接和网络药理学分析小麦烷基间苯二酚的多生理和功能机制
烷基间苯二酚 (AR) 是存在于全麦小麦和黑麦麸皮部分的酚类脂质，具有抗氧化、抗炎、抗癌和抗肿瘤特性。 ARs的生理活性已被证明是多种多样的；然而，具体的分子机制仍不清楚。本研究利用反向虚拟筛选和网络药理学探讨ARs及其内源代谢物生理功能的潜在分子机制。 Metascape数据库用于GO富集和KEGG通路分析。此外，分子对接用于研究活性化合物和潜在靶标之间的相互作用。结果显示，大多数AR及其内源代谢物的生物利用度为0.55和0.56，而某些内源代谢物的生物利用度仅为0.11。采用多重分析从163个初始靶标中筛选出73个重要靶标和4个核心靶标（即HSP90AA1、EP300、HSP90AB1和ERBB2）。关键KEGG通路中涉及的重要靶点是癌症通路(hsa05200)、脂质和动脉粥样硬化通路(hsa05417)、Th17细胞分化通路(hsa04659)、化学致癌作用-受体激活通路(hsa05207)和前列腺癌通路(hsa05215)。核心靶点涉及的化合物有AR-C21、AR-C19、AR-C17、3,5-DHPHTA-S、3,5-DHPHTA-G、3,5-DHPPTA、3,5-DHPPTA-S、 3,5-DHPPTA-G、3,5-DHPPTA-Gly 和 3,5-DHPPA-G。它们之间的相互作用力主要与氢键和范德华有关。总体而言，AR的生理活性不仅与其多靶点有关，还可能与其内源代谢产物的协同作用有关。
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