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gedunin 的分子建模和体外研究 gedunin 是一种有效的α-淀粉酶抑制剂和α-葡萄糖苷酶抑制剂。

Molecular modeling and in vitro studies of gedunin a potent alpha-amylase inhibitor and alpha-glucosidase inhibitor.

机构信息

Department of Biochemical Engineering, IIT (BHU), Varanasi, India.

出版信息

Biofactors. 2022 Sep;48(5):1118-1128. doi: 10.1002/biof.1846. Epub 2022 May 24.

DOI:10.1002/biof.1846
PMID:35608401
Abstract

The present study explores the potential of the Azadirachta indica (Neem) plant parts (stem and bark) component gedunin for inhibition of alpha-amylase and alpha glucosidase. In contrast, Methanol at 50 mg/ml and 65 mg/ml had the lowest IC50 in alpha glucosidase and alpha amylase with noncompetitive and mixed inhibition, respectively. Azadirachta indica seeds collected from ICAR showed anti-diabetes activity in vitro and in vivo seeds collected were subjected to soxhlet and nonsoxhlet techniques followed by chromatography. HR-LCMS, HPLC, and FTIR to comprehend phytoconstituents present in the extract were used to comprehend phytoconstituents present in the extract and showed the presence gedunin. Among many hits observed, gedunin was used for docking studies using ICM software and for molecular dynamic simulation using gromacs. The results show significant alpha-amylase inhibitory activity and alpha glucosidase inhibitory activity and interaction of ligand targeting these enzymes, which can be used for cross-validation, in vitro using ligplot maps and visualization.

摘要

本研究探讨了印度楝树(Neem)植物部分(茎和树皮)成分gedunin 抑制α-淀粉酶和α-葡萄糖苷酶的潜力。相比之下,甲醇在 50mg/ml 和 65mg/ml 时对α-葡萄糖苷酶和α-淀粉酶的 IC50 最低,分别具有非竞争性和混合抑制作用。从 ICAR 收集的印度楝树种子在体外和体内均表现出抗糖尿病活性,收集的种子经过索氏提取和非索氏提取技术以及色谱分离。使用 HR-LCMS、HPLC 和 FTIR 来理解提取物中存在的植物成分,以理解提取物中存在的植物成分,并显示出 gedunin 的存在。在观察到的许多命中中,使用 ICM 软件进行对接研究,并使用 gromacs 进行分子动力学模拟,使用 gedunin 针对这些酶进行配体的相互作用,可以用于交叉验证,在体外使用 ligplot 图谱和可视化进行验证。

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