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分子对接辅助苋菜提取物的生物功能和植物化学成分筛选。

Molecular docking assisted biological functions and phytochemical screening of Amaranthus lividus L. extract.

机构信息

Institute of Science, Giresun University, Giresun, Turkey.

Department of Biology, Faculty of Science and Art, Giresun University, 28200, Giresun, Turkey.

出版信息

Sci Rep. 2022 Mar 12;12(1):4308. doi: 10.1038/s41598-022-08421-8.

DOI:10.1038/s41598-022-08421-8
PMID:35279686
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8918320/
Abstract

In this study, the phytochemical content of Amaranthus lividus extract and its multi-biological activities were investigated. Total protein, phenol, flavonoid, saponin and condensed tannin contents were determined for phytochemical analysis. In addition, GC-MS and HPLC analyzes were carried out for the determination of the active components of the extract. In determining the multi-biological activities, radical scavenging, anti-mutagenic, anti-proliferative and anti-microbial activities of the extract were investigated. GC-MS analysis revealed that the leaf extract of A. lividus contains phytol and β-sitosterol as major compounds and the presence of gallic acid, caffeic acid, quercetin, vanillin and kaemferol compounds were determined with HPLC analysis. The radical scavenging effect of A. lividus extract was determined as 75.6% against 2,2-diphenyl-1-picrylhydrazyl and 85.2% against superoxide. In anti-bacterial studies, it was determined that A.lividus extract formed different inhibition zones against all tested bacteria. The highest inhibition zone was 14.3 ± 0.7 mm against Bacillus subtilis. In addition, the anti-microbial activity of the extract was demonstrated by molecular docking studies of the binding of gallic acid and phytol to aquaporin and arginase enzyme of bacteria, and the mechanism of anti-microbial activity was explained. A. lividus extract, which provided a 68.59-33.13% reduction in the formation of chromosomal aberrations such as unequal distribution of chromatin, micronucleus formation, fragment, sticky chromosome, bridge and vagrant chromosome, exhibited a strong anti-mutagenic effect. A. lividus extract has a reducing effect on the number of dividing cells and exhibits an anti-proliferative effect of 25.7% compared to the control group. The antiproliferative mechanism of action was investigated by molecular docking and it was determined that the gallic acid and phytol in the extract decreased proliferation by interacting with telomerase. As a result, A.lividus extract consumed as food is a potential natural anti-microbial, anti-oxidant, anti-mutagenic and anti-proliferative source with its rich phytochemical content.

摘要

在这项研究中,研究了苋菜提取物的植物化学成分及其多种生物活性。进行了总蛋白、酚类、类黄酮、皂苷和缩合单宁含量的植物化学分析。此外,还进行了 GC-MS 和 HPLC 分析,以确定提取物的活性成分。在确定多种生物活性时,研究了提取物的自由基清除、抗诱变、抗增殖和抗菌活性。GC-MS 分析表明,苋菜叶提取物含有植物醇和β-谷甾醇等主要化合物,HPLC 分析确定了存在没食子酸、咖啡酸、槲皮素、香草醛和山柰酚化合物。苋菜提取物对 2,2-二苯基-1-苦基肼的自由基清除作用为 75.6%,对超氧自由基的清除作用为 85.2%。在抗菌研究中,确定苋菜提取物对所有测试的细菌形成不同的抑菌圈。对枯草芽孢杆菌的最高抑菌圈为 14.3±0.7mm。此外,通过对细菌水通道蛋白和精氨酸酶的结合进行分子对接研究,证实了提取物的抗菌活性,并解释了其抗菌活性的机制。苋菜提取物可减少染色体畸变的形成,如染色质分布不均、微核形成、片段、粘性染色体、桥和流浪染色体,减少 68.59-33.13%,表现出很强的抗诱变作用。苋菜提取物可减少分裂细胞的数量,与对照组相比,表现出 25.7%的抗增殖作用。通过分子对接研究了其抗增殖作用机制,结果表明提取物中的没食子酸和植物醇通过与端粒酶相互作用来降低增殖。因此,苋菜提取物作为食物消耗,是一种具有丰富植物化学成分的潜在天然抗菌、抗氧化、抗突变和抗增殖来源。

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