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骨碎补科(水龙骨目)蕨类植物的植物化学特征及体外和计算机模拟生物学研究

Phytochemical Characterization and In Vitro and In Silico Biological Studies from Ferns of Genus (Blechnaceae, Polypodiales).

作者信息

Torres-Benítez Alfredo, Ortega-Valencia José Erick, Flores-González Mathias, Sánchez Marta, Simirgiotis Mario J, Gómez-Serranillos María Pilar

机构信息

Instituto de Farmacia, Facultad de Ciencias, Universidad Austral de Chile, Campus Isla Teja, Valdivia 5090000, Chile.

Tecnológico Nacional de México, Instituto Tecnológico de Tlalnepantla, Av. Instituto Tecnológico, S/N. Col. La Comunidad, Tlalnepantla de Baz 54070, Mexico.

出版信息

Antioxidants (Basel). 2023 Feb 21;12(3):540. doi: 10.3390/antiox12030540.

Abstract

The genus represents one of the most ecologically and therapeutically important groups of ferns that grow in tropical, subtropical and temperate regions. In this work, the chemical fingerprint of lyophilized extracts of and species, the determination of their antioxidant activity through ORAC, FRAP and DPPH assays and inhibition of cholinesterase enzymes (AChE and BChE), and an in silico analysis of selected majority compounds on cholinesterase enzymes were identified. Nineteen compounds were recorded for , nine in seventeen in and seventeen in by liquid chromatography coupled with quadrupole-time-of-flight mass spectrometry (UHPLC-ESI-QTOF-MS). The content of phenolic compounds, flavonoids, antioxidant activity and enzyme inhibition were variable among species, with best results for . Molecular docking evidenced low toxicities, significant pharmacokinetic properties, and significant binding affinities of the tested compounds for the AChE and BChE enzymes. These fern species show high diversity of bioactive compounds and represent a promising resource in phytotherapy, especially for their optimal levels of phenolic compounds that support their antioxidant activity.

摘要

该属代表了生长在热带、亚热带和温带地区的蕨类植物中生态和治疗方面最重要的类群之一。在这项工作中,确定了[具体物种1]和[具体物种2]冻干提取物的化学指纹图谱,通过氧自由基吸收能力(ORAC)、铁离子还原抗氧化能力(FRAP)和二苯基苦味酰基自由基(DPPH)测定法测定其抗氧化活性,以及对胆碱酯酶(乙酰胆碱酯酶和丁酰胆碱酯酶)的抑制作用,并对所选大多数化合物对胆碱酯酶进行了计算机模拟分析。通过超高效液相色谱-电喷雾四极杆飞行时间质谱联用仪(UHPLC-ESI-QTOF-MS),在[具体物种1]中记录到19种化合物,在[具体物种2]中记录到9种,在[具体物种3]中记录到17种,在[具体物种4]中记录到17种。酚类化合物、黄酮类化合物的含量、抗氧化活性和酶抑制作用在不同物种间存在差异,[具体物种]表现最佳。分子对接证明了测试化合物对乙酰胆碱酯酶和丁酰胆碱酯酶具有低毒性、显著的药代动力学性质和显著的结合亲和力。这些蕨类植物物种显示出生物活性化合物的高度多样性,并且在植物疗法中代表了一种有前景的资源,特别是因其酚类化合物的最佳水平支持了它们的抗氧化活性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4adf/10044869/6edde5844afe/antioxidants-12-00540-g001.jpg

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