（千屈菜科植物）紫薇中总酚和黄酮含量的表征及其计算机模拟抗氧化评估。

Characterization of total phenolic and flavonoid content in (Mill.) and its in-silico antioxidant evaluation.

作者信息

Zahid Ayesha, Hussain Abrar, Mehmood Asim, Iqbal Muhammad Adnan, Akram Muhammad, Iqbal Javaid, Seleiman Mahmoud F, Ali Nawab, Al-Saif Adel M

机构信息

Department of Chemistry, University of Agriculture Faisalabad, Faisalabad, Pakistan.

Department of Biosciences, COMSATS University Islamabad, Sahiwal, Pakistan.

出版信息

Front Plant Sci. 2025 Jul 23;16:1527515. doi: 10.3389/fpls.2025.1527515. eCollection 2025.

DOI:10.3389/fpls.2025.1527515

PMID:40772052

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12327090/

Abstract

INTRODUCTION

The (Mill.) is an important medicinal plant found in tropical and warm areas, and is known for its application in the food, cosmetic, and pharmaceutical industries. However, no information is available regarding its chemical composition, total phenolics and antioxidant potential. Thus, the present study aimed to investigate the total phenolic and flavonoid contents and their antioxidant potential through insilico studies.

METHODS

The ethanolic extracts were characterized by high-pressure liquid chromatography (HPLC) and UV-visible spectroscopy. Seventeen peaks were detected based on UV- spectroscopy. Furthermore, molecular docking of major phenolic compounds was carried out using Autodock Vina Software against human peroxiredoxin 5 (PDB ID: 1HD2) to study its antioxidant potential. Further, ADME predictions were made to determine physiochemical characteristics of the lead compound.

RESULTS

The total phenolic and flavonoid contents of (Mill.) ethanolic extracts were 311.74 and 208.2 mg/g respectively. Molecular docking results showed that dicaffeoylquinic acid (docking score -7.8) has significant binding potential against human peroxiredoxin 5 (PDB ID: 1HD2). ADME and drug likeness parameters have also shown that dicaffeoylquinic acid can be used as a potential antioxidant candidate compared to synthetic antioxidant drugs with side effects.

DISCUSSION

The results of this study underscore the therapeutic potential of (Mill.), warranting further investigation into its bioactive compounds for potential applications in pharmaceuticals and nutraceuticals. Future research should focus on exploring the mechanisms and efficacy of these compounds in clinical settings, paving the way for the development of novel therapeutic agents derived from this medicinal plant.

摘要

引言

（此处植物学名缺失）是一种在热带和温暖地区发现的重要药用植物，以其在食品、化妆品和制药行业的应用而闻名。然而，关于其化学成分、总酚含量和抗氧化潜力尚无相关信息。因此，本研究旨在通过计算机模拟研究来探究其总酚和黄酮含量及其抗氧化潜力。

方法

乙醇提取物通过高压液相色谱（HPLC）和紫外可见光谱进行表征。基于紫外光谱检测到17个峰。此外，使用Autodock Vina软件对主要酚类化合物与人过氧化物还原酶5（PDB ID：1HD2）进行分子对接，以研究其抗氧化潜力。进一步进行了ADME预测以确定先导化合物的理化特性。

结果

（此处植物学名缺失）乙醇提取物的总酚和黄酮含量分别为311.74和208.2 mg/g。分子对接结果表明，二咖啡酰奎尼酸（对接分数-7.8）对人过氧化物还原酶5（PDB ID：1HD2）具有显著的结合潜力。ADME和类药性质参数还表明，与有副作用的合成抗氧化药物相比，二咖啡酰奎尼酸可作为潜在的抗氧化候选物。