Screening of Anti-Postmenopausal Osteoporosis Active Components With ESR2 Targeting Affinity in Dioscoreae Rhizoma Based on Affinity Ultrafiltration-UPLC-QE-Orbitrap-MS.

IF 2.6 3区 生物学 Q2 BIOCHEMICAL RESEARCH METHODS
Wanjie Liu, Kunping Yang, Yishan Li, Yawen Li, Shuo Wang, Bing Yang, Wei Feng, Jingwei Lv, Jiaming Sun
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引用次数: 0

Abstract

Background: Dioscoreae Rhizoma (DR) is a plant recognized for its dual medicinal and edible applications, exhibiting notable therapeutic efficacy, particularly in the treatment of postmenopausal osteoporosis (PMOP) associated with estrogen deficiency.

Objective: This study sought to systematically identify bioactive compounds present in DR that interact with estrogen receptor β (ESR2) and employ affinity ultrafiltration in conjunction with UPLC-QE-Orbitrap-MS to find possible therapy options for PMOP.

Methods: In this study, a C18 column was employed to fractionate the DR extract into distinct fractions, and the optimal active site in DR was identified based on its osteoprotegerin (OPG) content in MC3T3-E1 cells. To identify the DR components exhibiting high binding affinity for ESR2, affinity ultrafiltration coupled with UPLC-QE-Orbitrap-MS was utilized. These findings were further corroborated through molecular docking and molecular dynamics simulations. To further validate the osteogenic effects of the identified compounds, CCK-8 proliferation assays, along with OPG and alkaline phosphatase (ALP) activity assays, were employed.

Results: The 30% DR fraction demonstrated significant anti-PMOP activity. Acacetin, Adenosine, and Procyanidin B2 are recognized as the principal active constituents responsible for the anti-PMOP effects of DR.

Conclusion: This study introduces a comprehensive approach combining affinity ultrafiltration with UPLC-QE-Orbitrap-MS and molecular docking to efficiently identify ESR2-targeted therapeutic compounds for PMOP in DR. The findings offer both theoretical and empirical foundations for the advancement of novel therapeutic strategies for PMOP.

基于亲和超滤- uplc - qe - orbitrap - ms的抗绝经后骨质疏松活性成分筛选
背景:薯蓣(Dioscoreae Rhizoma, DR)是一种公认的药用和食用两用植物,具有显著的治疗效果,特别是在治疗绝经后骨质疏松症(PMOP)相关的雌激素缺乏。目的:本研究旨在系统地鉴定DR中存在的与雌激素受体β (ESR2)相互作用的生物活性化合物,并采用亲和超滤结合UPLC-QE-Orbitrap-MS寻找可能的治疗方案。方法:本研究采用C18色谱柱对DR提取物进行分离,并根据其在MC3T3-E1细胞中的骨保护素(osteoprotegerin, OPG)含量确定DR的最佳活性部位。为了鉴定对ESR2具有高结合亲和力的DR组分,采用亲和超滤联用uplc - q - orbitrap - ms。通过分子对接和分子动力学模拟进一步证实了这些发现。为了进一步验证所鉴定化合物的成骨作用,采用CCK-8增殖试验,以及OPG和碱性磷酸酶(ALP)活性试验。结果:30% DR部位具有明显的抗ppu活性。Acacetin、Adenosine和Procyanidin B2被认为是dr抗PMOP作用的主要活性成分。结论:本研究采用亲和超过滤、UPLC-QE-Orbitrap-MS和分子对接相结合的综合方法,高效鉴定dr中esr2靶向的PMOP治疗化合物,为PMOP治疗新策略的开发提供理论和实证基础。
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来源期刊
Phytochemical Analysis
Phytochemical Analysis 生物-分析化学
CiteScore
6.00
自引率
6.10%
发文量
88
审稿时长
1.7 months
期刊介绍: Phytochemical Analysis is devoted to the publication of original articles concerning the development, improvement, validation and/or extension of application of analytical methodology in the plant sciences. The spectrum of coverage is broad, encompassing methods and techniques relevant to the detection (including bio-screening), extraction, separation, purification, identification and quantification of compounds in plant biochemistry, plant cellular and molecular biology, plant biotechnology, the food sciences, agriculture and horticulture. The Journal publishes papers describing significant novelty in the analysis of whole plants (including algae), plant cells, tissues and organs, plant-derived extracts and plant products (including those which have been partially or completely refined for use in the food, agrochemical, pharmaceutical and related industries). All forms of physical, chemical, biochemical, spectroscopic, radiometric, electrometric, chromatographic, metabolomic and chemometric investigations of plant products (monomeric species as well as polymeric molecules such as nucleic acids, proteins, lipids and carbohydrates) are included within the remit of the Journal. Papers dealing with novel methods relating to areas such as data handling/ data mining in plant sciences will also be welcomed.
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