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利用分子对接和分子动力学从辣椒中寻找天然极光激酶抑制剂

Searching for Natural Aurora a Kinase Inhibitors from Peppers Using Molecular Docking and Molecular Dynamics.

作者信息

Siudem Paweł, Szeleszczuk Łukasz, Paradowska Katarzyna

机构信息

Department of Organic and Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1, 02-093 Warsaw, Poland.

出版信息

Pharmaceuticals (Basel). 2023 Oct 31;16(11):1539. doi: 10.3390/ph16111539.

DOI:10.3390/ph16111539
PMID:38004405
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10674409/
Abstract

Natural products are the precursors of many medicinal substances. Peppers (, ) are a rich source of compounds with potential multidirectional biological activity. One of the studied directions is antitumor activity. Little research has been carried out so far on the ability of the compounds contained in peppers to inhibit the activity of Aurora A kinase, the overexpression of which is characteristic of cancer development. In this study, molecular docking methods, as well as molecular dynamics, were used, looking for compounds that could inhibit the activity of Aurora A kinase and trying to determine whether there is a relationship between the stimulation of the TRPV1 receptor and the inhibition of Aurora A kinase. We compared our results with anticancer activity studied earlier on MCF-7 cell lines (breast cancer cells). Our research indicates that the compounds contained in peppers can inhibit Aurora A. Further in vitro research is planned to confirm the obtained results.

摘要

天然产物是许多药物的前体。辣椒是具有潜在多向生物活性的化合物的丰富来源。其中一个研究方向是抗肿瘤活性。到目前为止,关于辣椒中所含化合物抑制极光激酶A活性的能力的研究很少,极光激酶A的过表达是癌症发展的特征。在这项研究中,使用了分子对接方法以及分子动力学,寻找可以抑制极光激酶A活性的化合物,并试图确定TRPV1受体的刺激与极光激酶A的抑制之间是否存在关系。我们将我们的结果与之前在MCF-7细胞系(乳腺癌细胞)上研究的抗癌活性进行了比较。我们的研究表明,辣椒中所含的化合物可以抑制极光激酶A。计划进一步进行体外研究以证实所获得的结果。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/3fe59b8a5ae3/pharmaceuticals-16-01539-g012a.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/2c1bb82d81b5/pharmaceuticals-16-01539-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/c4091e210a8a/pharmaceuticals-16-01539-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/dbcdebd6e65e/pharmaceuticals-16-01539-g008.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/1aeaa19c9508/pharmaceuticals-16-01539-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/e7b7f63a31db/pharmaceuticals-16-01539-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/3fe59b8a5ae3/pharmaceuticals-16-01539-g012a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/63bffba94773/pharmaceuticals-16-01539-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/9c8763f6d3ce/pharmaceuticals-16-01539-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/bae3c7d5fcf4/pharmaceuticals-16-01539-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/b16d965c410f/pharmaceuticals-16-01539-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/76e9dbf62fa0/pharmaceuticals-16-01539-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/2c1bb82d81b5/pharmaceuticals-16-01539-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/c4091e210a8a/pharmaceuticals-16-01539-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/dbcdebd6e65e/pharmaceuticals-16-01539-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/7a23f1447a55/pharmaceuticals-16-01539-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/1aeaa19c9508/pharmaceuticals-16-01539-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/e7b7f63a31db/pharmaceuticals-16-01539-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f4/10674409/3fe59b8a5ae3/pharmaceuticals-16-01539-g012a.jpg

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