Department of Pharmacognosy, Faculty of Pharmacy, Deraya University, Universities Zone, New Minia City, Egypt.
Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, Egypt.
Nat Prod Res. 2021 Jun;35(11):1933-1937. doi: 10.1080/14786419.2019.1645662. Epub 2019 Jul 30.
The present study aimed to detect the bioactive metabolites from aerial parts which are responsible for the antiulcer activity of the total ethanol extract (TEE) as well as different fractions (petroleum ether, dichloromethane, ethyl acetate and aqueous). Six flavonoids were isolated from the dichloromethane fraction which was the most potent; with an ulcer index value of 2.67 ± 2.18*** and % inhibition of ulcer of 97.7%; following a bioassay-guided fractionation. The isolated flavonoids were subjected to molecular docking analysis in an attempt to explain their significant antiulcer potential, and the results revealed that salvitin followed by sideritiflavone were the main active ones acting against M3 and H-2 receptors, respectively. Moreover, a molecular dynamics simulation illustrated the formation of two persistent H-bonds between salvitin and the two amino acids of the active site (Asn507 and Asp147) formed in 42 and 65% of the frames, respectively.
本研究旨在从总乙醇提取物（TEE）及其不同馏分（石油醚、二氯甲烷、乙酸乙酯和水）的地上部分中检测出具有抗溃疡活性的生物活性代谢产物。从二氯甲烷部分分离出 6 种黄酮类化合物，其活性最强；溃疡指数值为 2.67 ± 2.18***，溃疡抑制率为 97.7%；采用生物活性指导的馏分分离法。对分离出的黄酮类化合物进行分子对接分析，试图解释其显著的抗溃疡潜力，结果表明，salvitin 其次是 sideritiflavone，分别作为 M3 和 H-2 受体的主要活性物质。此外，分子动力学模拟表明，在 42%和 65%的帧中，salvitin 与活性位点的两个氨基酸（Asn507 和 Asp147）之间形成了两个持久的氢键。
