光激发天然黄酮苷作为口咽人乳头瘤病毒癌蛋白抑制剂的生物信息学分析

IF 3.5 3区 生物学 Q2 BIOTECHNOLOGY & APPLIED MICROBIOLOGY
Maryam Pourhajibagher, Abbas Bahador
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引用次数: 0

摘要

口咽部人乳头状瘤病毒(HPV)-18 E6 和 E7 肿瘤蛋白的存在对口咽癌的发展具有重要意义。天然类黄酮化合物具有光敏剂的潜力,可用于光激活抗菌疗法,以对抗与 HPV 相关的口咽癌。本研究利用计算方法评估了五种天然黄酮苷,包括鱼腥草素、山柰酚、桑黄素、杨梅素和槲皮素作为光敏剂对HPV-18 E6和E7肿瘤蛋白的作用。在获得 HPV-18 E6 和 E7 的氨基酸序列后,使用各种工具预测和验证了它们的特性。然后研究了 PubChem 数据库,以确定潜在的天然黄酮苷,并预测其药物相似性和 ADMET 特性。随后进行了分子对接,以提高筛选的准确性,并深入了解天然化合物与 HPV-18 E6 和 E7 肿瘤蛋白活性位点之间的相互作用。预测并验证了 E6 和 E7 蛋白结构的可靠性。分子对接结果表明,山奈酚与 E6 和 E7 的结合亲和力最高。除杨梅素外,所有化合物都符合利宾斯基的药物相似性规则。它们表现出高吸收率、高分布容积和相似的 ADMET 特征,且无毒性。总之,天然黄酮苷,尤其是山奈酚,通过抑制 E6 和 E7 肿瘤蛋白,显示出作为抗菌光动力疗法光敏剂的潜力。这些发现为开发基于抗菌光动力疗法的新型治疗策略提供了启示。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Bioinformatics analysis of photoexcited natural flavonoid glycosides as the inhibitors for oropharyngeal HPV oncoproteins

Bioinformatics analysis of photoexcited natural flavonoid glycosides as the inhibitors for oropharyngeal HPV oncoproteins

The presence of oropharyngeal human papillomavirus (HPV)-18 E6 and E7 oncoproteins is highly significant in the progression of oropharyngeal cancer. Natural flavonoid compounds have potential as photosensitizers for light-activated antimicrobial therapy against HPV-associated oropharyngeal cancer. This study evaluated five natural flavonoid glycosides including Fisetin, Kaempferol, Morin, Myricetin, and Quercetin as photosensitizers against HPV-18 E6 and E7 oncoproteins using computational methods. After obtaining the amino acid sequences of HPV-18 E6 and E7, various tools were used to predict and verify their properties. The PubChem database was then examined to identify potential natural flavonoid glycosides, followed by predictions of their drug-likeness and ADMET properties. Subsequently, molecular docking was conducted to enhance the screening accuracy and to gain insights into the interactions between the natural compounds and the active sites of HPV-18 E6 and E7 oncoproteins. The protein structures of E6 and E7 were predicted and validated to be reliable. The results of molecular docking demonstrated that Kaempferol exhibited the highest binding affinity to both E6 and E7. All compounds satisfied Lipinski's rules of drug-likeness, except Myricetin. They showed high absorption, distribution volume and similar ADMET profiles with no toxicity. In summary, natural flavonoid glycosides, especially Kaempferol, show potential as photosensitizers for antimicrobial photodynamic therapy against HPV-associated oropharyngeal cancer through inhibition of E6 and E7 oncoproteins. These findings provide insights into the development of novel therapeutic strategies based on antimicrobial photodynamic therapy.

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来源期刊
AMB Express
AMB Express BIOTECHNOLOGY & APPLIED MICROBIOLOGY-
CiteScore
7.20
自引率
2.70%
发文量
141
审稿时长
13 weeks
期刊介绍: AMB Express is a high quality journal that brings together research in the area of Applied and Industrial Microbiology with a particular interest in ''White Biotechnology'' and ''Red Biotechnology''. The emphasis is on processes employing microorganisms, eukaryotic cell cultures or enzymes for the biosynthesis, transformation and degradation of compounds. This includes fine and bulk chemicals, polymeric compounds and enzymes or other proteins. Downstream processes are also considered. Integrated processes combining biochemical and chemical processes are also published.
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