对粘菌素和槲皮素 7-芸香糖苷潜在抗癌作用的硅学评估:抑制 DEAD-box RNA 螺旋酶 DDX3X 和 b 细胞淋巴瘤-特大型(Bcl-XL)活性

IF 2.2 4区 化学 Q2 Engineering
Soma Khan, Khalid Khan, Tanzeel Shah, Haroon ur Rashid, Nasir Ahmad, Akhtar Muhammad, Muhammad Zahoor, Muhammad Naveed Umar, Riaz Ullah, Zafar Iqbal
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引用次数: 0

摘要

在全球范围内,癌症是导致死亡的第二大原因,仅次于心血管疾病。在各种类型的癌症中,非小细胞肺癌(NSCLC)对全球健康构成重大威胁。化疗是治疗癌症最常用的方法。然而,化疗药物会降低肿瘤细胞和正常细胞的存活率,造成严重的毒性,从而降低患者的生存机会。从药用植物中提取的天然产品是副作用最小的有效抗癌剂。据报道,在天然化合物中,黄酮类化合物是有效的抗癌剂。在这项研究中,我们利用硅学模型评估了两种黄酮类化合物--粘菌素和槲皮素 7-芸香糖苷的抗肿瘤潜力。通过分子对接和动态模拟分析,测试了这两种黄酮类化合物对 DEAD-box RNA 螺旋酶 DDX3X(简称 DDX3)和 B 细胞淋巴瘤超大型(Bcl-XL)酶的抑制活性。对接分析表明,粘多糖和槲皮素 7-芸香糖苷的对接得分和结合能均较低。总体对接结果显示,所选黄酮类化合物与 DDX3 和 Bcl-XL 具有良好的结合亲和力。它们与关键的活性位点紧密结合,并稳定地保留在 DDX3 和 Bcl-XL 的口袋区域内,从而抑制了它们的活性。RMSF和RMSD分析进一步证实了这一数据。初步的分子对接和模拟分析证实了粘菌素和槲皮素 7-芸香糖苷对 DDX3 和 Bcl-XL 具有良好的抑制作用。因此,这些黄酮类化合物未来可作为潜在的抗肿瘤候选药物。不过,还需要进一步的实验研究来验证它们的临床试验潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
In silico evaluation of the potential anticancer effects of Viscosine and Quercetin 7-rutinoside: inhibition of DEAD-box RNA helicase DDX3X and b-cell lymphoma-extra large (Bcl-XL) activity

Globally, cancer is the second leading cause of mortality, surpassed only by cardiovascular disorders. Among its various types, Non-Small Cell Lung Cancer (NSCLC) poses a significant global health risk. Chemotherapy is the most common therapeutic approach for treating cancer. However, chemotherapeutic drugs can cause serious toxicity by reducing the survival of both tumor and normal cells, thereby diminishing the survival chances of patients. Natural products extracted from medicinal plants serve as effective anticancer agents with minimal side effects. Among natural compounds, flavonoids have been reported as effective anticancer agents. In this study, two flavonoids, viscosine and quercetin 7-rutinoside, were evaluated for their antitumor potential using in silico models. These flavonoids were tested for their inhibitory activity against DEAD-box RNA helicase DDX3X (referred to as DDX3) and B-cell lymphoma-extra-large (Bcl-XL) enzymes through molecular docking and dynamic simulation analyses. The docking analysis revealed low docking scores and binding energies for both viscosine and quercetin 7-rutinoside. The overall docking results revealed that the selected flavonoids exhibited a favorable binding affinity for DDX3 and Bcl-XL. They bind firmly to the key active sites and remain stably within the pocket regions of DDX3 and Bcl-XL, thereby inhibiting their activity. This data was further supported by the RMSF and RMSD analyses. The preliminary molecular docking and simulation analyses confirm the promising inhibitory effects of viscosine and quercetin 7-rutinoside against DDX3 and Bcl-XL. Therefore, these flavonoids could serve as potential antitumor drug candidates in the future. However, further experimental studies are needed to validate their potential for clinical trials.

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来源期刊
Chemical Papers
Chemical Papers Chemical Engineering-General Chemical Engineering
CiteScore
3.30
自引率
4.50%
发文量
590
期刊介绍: Chemical Papers is a peer-reviewed, international journal devoted to basic and applied chemical research. It has a broad scope covering the chemical sciences, but favors interdisciplinary research and studies that bring chemistry together with other disciplines.
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