部分黄酮类化合物结构及其抗乳腺癌活性的研究。

IF 2.4 Q2 MATHEMATICAL & COMPUTATIONAL BIOLOGY
Cancer Informatics Pub Date : 2021-11-14 eCollection Date: 2021-01-01 DOI:10.1177/11769351211055160
Mohammed Hadi Ali Al-Jumaili, Muqdad Khairi Yahya Al Hdeethi
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引用次数: 5

摘要

类黄酮含有保护细胞免受损害的药理作用。然而,黄酮类化合物的抗癌活性与其调节癌细胞内的信号转导通路有关。类黄酮等天然物质具有刺激免疫的抗肿瘤作用,可以降低患乳腺癌的风险。然而,包括阿尔茨海默氏症和癌症在内的各种疾病都与黄酮类化合物的摄入有关,因为它们具有抗氧化剂的能力,可以改变基本细胞酶的功能。因此,通过黄酮类化合物与细胞色素P450 (CYP)家族酶的相互作用,使其成为乳腺癌的化学预防药物。本文对5种选择性类黄酮衍生物的化学信息学特性及其作为抗乳腺癌药物的有效性进行了评价。黄酮类配体与预测的蛋白对接,该蛋白是人胎盘芳香化酶与乳腺癌药物依西美坦(3S7S)的复合物。基于不同的对接能,C15H12O6 2-(3,4-二羟基苯基)-5,7-二羟基-2,3-二氢- 4h - chromen4 -one和C15H12O5 5,8-二羟基-2-(4-羟基苯基)-2,3-二氢- 4h - chromen4 -one的分子特性和生物活性对接得分最高,分别为-8.633117和-8.633117 kcal/mol。因此,这两种化合物都可以被认为是抗肿瘤药物。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Study of Selected Flavonoid Structures and Their Potential Activity as Breast Anticancer Agents.

Study of Selected Flavonoid Structures and Their Potential Activity as Breast Anticancer Agents.

Study of Selected Flavonoid Structures and Their Potential Activity as Breast Anticancer Agents.

Study of Selected Flavonoid Structures and Their Potential Activity as Breast Anticancer Agents.

Flavonoids contain pharmacological effects that help to protect cells from damage. However, the anticancer activity of flavonoids is related to their modulation of signal transduction pathways within cancer cells. Natural substances such as flavonoids have immune-stimulating anti-tumor effect that could lower breast cancer risk. However, various diseases included Alzheimer's and cancer disease are associated with flavonoids intake due to their ability as antioxidant agent to alter essential cellular enzyme's function. Therefore, through interaction between flavonoids and Cytochrome P450 (CYP) family enzymes led to make them chemopreventive agents for breast cancer. In this analysis, the chemo-informatics properties of 5 selective flavonoid derivatives and their efficiency as anti-breast cancer drugs were evaluated. Flavonoid ligands were docked with the predicted protein, which is human placental aromatase complexes with exemestane, a breast cancer drug (3S7S). Based on various docking energies, the molecular characteristics and bioactivity score of the following components, C15H12O6 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one and C15H12O5 5,8-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one showed greatest molecular properties and bioactivity docking scores of -8.633117 and -8.633117 kcal/mol respectively. Therefore, both compounds could be considered antitumor agent.

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来源期刊
Cancer Informatics
Cancer Informatics Medicine-Oncology
CiteScore
3.00
自引率
5.00%
发文量
30
审稿时长
8 weeks
期刊介绍: The field of cancer research relies on advances in many other disciplines, including omics technology, mass spectrometry, radio imaging, computer science, and biostatistics. Cancer Informatics provides open access to peer-reviewed high-quality manuscripts reporting bioinformatics analysis of molecular genetics and/or clinical data pertaining to cancer, emphasizing the use of machine learning, artificial intelligence, statistical algorithms, advanced imaging techniques, data visualization, and high-throughput technologies. As the leading journal dedicated exclusively to the report of the use of computational methods in cancer research and practice, Cancer Informatics leverages methodological improvements in systems biology, genomics, proteomics, metabolomics, and molecular biochemistry into the fields of cancer detection, treatment, classification, risk-prediction, prevention, outcome, and modeling.
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