德维尔德菝葜及其成分的抗痉挛作用：离体和计算机模拟方法。
Antispasmodic Effect of De Wild. and Its Constituents: Ex Vivo and In Silico Approaches.
机构信息
Department of Pharmacognosy, Faculty of Pharmacy, Madonna University, Elele 512101, Nigeria.
Department of Pharmacognosy, Faculty of Pharmacy, University of Ibadan, Ibadan 200005, Nigeria.
出版信息
Molecules. 2023 Oct 13;28(20):7069. doi: 10.3390/molecules28207069.
BACKGROUND
, belonging to the family Apocynaceae, is one of the best-known medicinal plants in Africa and Asia. Stem back preparations are traditionally used as muscle relaxants. This study investigated the antispasmodic properties of Stem back and its constituents.
METHOD
The freeze-dried aqueous Stem back extract of , as well as dichloromethane (DCM), ethyl acetate, and aqueous fractions, were evaluated for their antispasmodic effect via the ex vivo method. Two compounds were isolated from the DCM fraction using chromatographic techniques, and their antispasmodic activity was evaluated. An in silico study was conducted by evaluating the interaction of isolated compounds with human PPARgamma-LBD and human carbonic anhydrase isozyme.
RESULTS
The Stem back crude extract, DCM, ethyl acetate, and aqueous fractions showed antispasmodic activity on high-potassium-induced (K 80 mM) contractions on isolated rat ileum with IC values of 0.03 ± 0.20, 0.02 ± 0.05, 0.03 ± 0.14, and 0.90 ± 0.06 mg/mL, respectively. The isolated compounds from the DCM fraction were β-amyrin and boonein, with only boonein exhibiting antispasmodic activity on both high-potassium-induced (IC = 0.09 ± 0.01 µg/mL) and spontaneous (0.29 ± 0.05 µg/mL) contractions. However, β-amyrin had a stronger interaction with the two proteins during the simulation.
CONCLUSION
The isolated compounds boonein and β-amyrin could serve as starting materials for the development of antispasmodic drugs.
背景
, 属于夹竹桃科，是非洲和亚洲最著名的药用植物之一。茎背制剂传统上被用作肌肉松弛剂。本研究调查了 Stem back 及其成分的抗痉挛特性。
方法
通过离体方法评估冻干的 Stem back 水提物以及二氯甲烷（DCM）、乙酸乙酯和水相部分的抗痉挛作用。使用色谱技术从 DCM 部分分离出两种化合物，并评估其抗痉挛活性。通过评估分离出的化合物与人 PPARγ-LBD 和人碳酸酐酶同工酶的相互作用进行了一项计算机模拟研究。
结果
粗提物、DCM、乙酸乙酯和水相部分对高钾诱导（K 80 mM）的离体大鼠回肠收缩均具有抗痉挛活性，IC 值分别为 0.03 ± 0.20、0.02 ± 0.05、0.03 ± 0.14 和 0.90 ± 0.06 mg/mL。从 DCM 部分分离出的两种化合物是 β-香树脂醇和布尼因，只有布尼因对高钾诱导（IC = 0.09 ± 0.01 µg/mL）和自发性（0.29 ± 0.05 µg/mL）收缩均具有抗痉挛活性。然而，β-香树脂醇在模拟过程中与两种蛋白质的相互作用更强。
结论
分离出的化合物布尼因和 β-香树脂醇可以作为开发抗痉挛药物的起始材料。
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