An In Vitro and Molecular Informatics Study to Evaluate the Antioxidative and β‐hydroxy‐β‐methylglutaryl‐CoA Reductase Inhibitory Property of Ficus virens Ait
An In Vitro and Molecular Informatics Study to Evaluate the Antioxidative and β‐hydroxy‐β‐methylglutaryl‐CoA Reductase Inhibitory Property of Ficus virens Ait
复制标题
评估 Ficus virens Ait 抗氧化和 β-羟基-β-甲基戊二酰辅酶 A 还原酶抑制特性的体外和分子信息学研究
作者：
Danish Iqbal;M. S. Khan;M. S. Khan;Saheem Ahmad;A. Srivastava
本研究最初旨在评估 Ficus virens Ait. 的抗氧化剂和 β-羟基-β-甲基戊二酰辅酶 A 还原酶 (HMGR) 抑制特性，首先通过体外分析，然后进行确证的分子信息学研究。我们的研究结果表明，在所有连续提取的绿花树皮和叶子提取物中，绿花树皮甲醇提取物表现出很强的自由基清除、抗氧化和氧化DNA损伤保护活性，这与其总酚含量密切相关。此外，与其他提取物相比，无细胞毒性的 F. virens 树皮甲醇提取物可显着且非共价地抑制 HMGR 活性 (IC50 = 3.45 ± 0.45 μg/ml)。这种抑制活性的机制是通过使用 HMGR 的气相色谱-质谱数据所揭示的生物活性化合物的分子对接研究来验证的。分析首次表明奎尼酸（ΔG：-8.11 kcal/mol）和帕伐他汀（ΔG：-8.22 kcal/mol）表现出几乎相同的结合能，而其他化合物也表现出良好的结合能，这表明奎尼酸单独或与其他主要生物活性化合物组合可能是提取物的HMGR抑制特性的原因，并且似乎可以用于 用于管理、预防和缓解高胆固醇血症以及高胆固醇血症引起的氧化应激的体内系统。版权所有 © 2013 约翰·威利父子有限公司
The present study is initially intended to evaluate antioxidant and β‐hydroxy‐β‐methylglutaryl‐CoA reductase (HMGR) inhibitory property of Ficus virens Ait., first by in vitro analyses followed by a corroboratory molecular informatics study. Our results show that of all the sequentially extracted fraction of F. virens bark and leaves extract, F. virens bark methanol extract exhibits strong radical scavenging, antioxidant and oxidative DNA damage protective activity, which is well correlated with its total phenolic content. In addition, F. virens bark methanol extract, which is non‐cytotoxic, significantly and non‐covalently inhibit the HMGR activity (IC50 = 3.45 ± 0.45 µg/ml) in comparison with other extracts. The mechanistic aspect of this inhibition activity is authenticated by molecular docking study of bioactive compounds as revealed from gas chromatography–mass spectrometry data, with HMGR. The analysis for the first time indicates that quinic acid (ΔG: −8.11 kcal/mol) and paravastatin (ΔG: −8.22 kcal/mol) exhibit almost same binding energy, while other compounds also showed good binding energy, suggesting that quinic acid alone or in combination with other major bioactive compound is probably responsible for HMGR inhibitory property of the extract and plausibly can be used in in vivo system for the management, prevention, and alleviation of hypercholesterolemia as well as hypercholesterolemia‐induced oxidative stress. Copyright © 2013 John Wiley & Sons, Ltd.
影响因子：
6.5
作者：
M. Brown;J. Goldstein
通讯作者：
M. Brown;J. Goldstein