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异槲皮苷、蔷薇苷、柯里森辛、安息香宁、阿瑞那辛分子的结构、构象和分子模拟分析。

, and Molecular Modelling Analysis of Isoquercetin, Roseoside, Coreximine, Anonaine, and Arianacin Molecules.

机构信息

Department of Genetics and Bioengineering, Kirsehir Ahi Evran University, TR-40100 Kirsehir, Turkey.

Department of Plant Protection, Kirsehir Ahi Evran University, TR-40100 Kirsehir, Turkey.

出版信息

Curr Comput Aided Drug Des. 2022;18(3):168-184. doi: 10.2174/1573409918666220509213313.

Abstract

INTRODUCTION

Annona muricata is a member of the Annonaceae family. This plant has a high concentration of acetogenin, which gives it excellent therapeutic property. Researchers have tested this miraculous herb in breast cancer cells treatment and observed that it could be a source of anti-cancer agents. The proposed study focused on screening the anticancer biological activity of Annona muricata plant by using the in vitro, in vivo, and in silico methods.

METHODS

In in vitro analysis, the IC was determined on two-dimensional and three-dimensional breast cancer cells. 2D cells were cultured on flat dishes typically made of plastic, while 3D cells were cultured using the hanging drop method. In in vivo analysis, Drosophila melanogaster was preferred, and the LC was determined. In in silico analysis, molecular docking studies have been carried out on the different classes of Annona muricata acetogenins against the target proteins. Nearly, five acetogenins were selected from the literature, and docking was performed against human Bcl-2, Bad and Akt-1 proteins.

RESULTS

In vitro and in vivo results revealed the IC50 value of 2D MDA-MB-231 cells as 330 μg.mℓ-1, of 2D MCF-7 cells as290 μg.mℓ-1, and of 3D MCF-7 and MDA-MB-231 cells about 0.005 g.mℓ-1; the LC50 value of Drosophila melanogaster was determined as 0.1 g.mℓ-1. In silico results revealed that the docked complex formed by Isoquercetin showed better binding affinity towards target proteins.

CONCLUSION

As a result of the analysis, the Annona muricata plant has been observed to be effective against cancer and likely to be a potential drug.

摘要

简介

番荔枝是番荔枝科的一员。这种植物含有高浓度的乙酰生物堿,具有极好的治疗特性。研究人员在乳腺癌细胞治疗中测试了这种神奇的草药,观察到它可能是抗癌药物的来源。拟议的研究集中在使用体外、体内和计算方法筛选番荔枝植物的抗癌生物活性。

方法

在体外分析中,确定了二维和三维乳腺癌细胞的 IC。2D 细胞在通常由塑料制成的平皿上培养,而 3D 细胞则使用悬滴法培养。在体内分析中,首选黑腹果蝇,并确定 LC。在计算分析中,对不同类别的番荔枝乙酰生物堿进行了针对靶蛋白的分子对接研究。从文献中选择了近 5 种乙酰生物堿,并针对人 Bcl-2、Bad 和 Akt-1 蛋白进行了对接。

结果

体外和体内结果表明,2D MDA-MB-231 细胞的 IC50 值为 330μg.mℓ-1,2D MCF-7 细胞的 IC50 值为 290μg.mℓ-1,3D MCF-7 和 MDA-MB-231 细胞的 IC50 值约为 0.005g.mℓ-1;黑腹果蝇的 LC50 值为 0.1g.mℓ-1。计算结果表明,异槲皮苷形成的对接复合物与靶蛋白具有更好的结合亲和力。

结论

分析结果表明,番荔枝植物对癌症有效,可能是一种有潜力的药物。

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