洋紫荆叶中黄酮类化合物对寨卡病毒的抗病毒活性

Rodrigo Michelini de Oliveira Thomasi, Thaiz Rodrigues Teixeira, Gabriela Francine Martins Lopes, S. Mendonça, B. Gomes, S. G. Leitão, Tiago Alves de Oliveira, Sara Thamires Dias da Fonseca, A. Taranto, Jaqueline Maria Siqueira Ferreira, Luciana Alves Rodrigues dos Santos Lima, Ana Hortência Fonsêca Castro
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摘要

寨卡病毒(ZIKV)与严重神经系统疾病的病因有关。目前,还没有特异有效的疫苗或抗病毒药物来预防寨卡病毒引起的疾病。本研究旨在评估从全叶木贼(B. holophylla)叶片中提取的粗水乙醇提取物(CHE)和馏分中的黄酮类化合物对 ZIKV 的活性。采用高效液相色谱-高分辨质谱法(LC-HRMS/MS)对O-糖基化类黄酮进行了表征。测定了细胞毒性浓度和对 50%细胞的有效浓度(分别为 CC50 和 EC50),并计算了选择性指数(SI)。根据样品的化学成分和全球抗病毒活性数据,利用全球天然产品社会分子网络(GNPS)平台构建了分子网络。在 ZIKV 的 NS2B-NS3 蛋白酶、NS3 螺旋酶和 NS5 甲基转移酶中进行了蛋白质-配体对接。在感染倍率(MOI)为 1.0 时,CHE 显示出更强的抗病毒活性,EC50 为 11.93 µg/mL,SI = 13.38,并降低了细胞病理效应。分子网络表明,O-糖基化的黄酮类化合物具有抗 ZIKV 的活性,其中槲皮素-O-脱氧己糖苷的选择性和有效性更高。分子对接证实了槲皮素-O-脱氧己糖苷的抑制活性,它对测试的靶标具有亲和力,尤其是对 NS2B-NS3 蛋白酶。研究结果表明,B. holophylla中的黄酮类化合物具有未来治疗ZIKV的潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Antiviral Activity of Flavonoids from Bauhinia holophylla Leaves against Zika virus
Zika virus (ZIKV) is involved in the etiology of serious nervous system pathologies. Currently, there are no specific and effective vaccines or antiviral drugs to prevent the diseases caused by ZIKV. This study aimed to assess the activity of flavonoids present in crude hydroethanolic extract (CHE) and fractions obtained from B. holophylla leaves against ZIKV. O-glycosylated flavonoids were characterized by high-performance liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS/MS). The cytotoxic concentration and the effective concentration for 50% of the cells (CC50 and EC50, respectively) were determined, and the selectivity index (SI) was calculated. Molecular networks were constructed based on the chemical composition of the samples and global antiviral activity data using the Global Natural Products Social Molecular Networking (GNPS) platform. Protein–ligand docking was performed in the NS2B-NS3 protease, NS3 helicase, and NS5 methyltransferase of the ZIKV. CHE showed greater antiviral activity at a multiplicity of infection (MOI) of 1.0, with an EC50 of 11.93 µg/mL, SI = 13.38, and reduced cytopathic effects. Molecular networks indicated that O-glycosylated flavonoids are responsible for the activity against ZIKV, being quercetin-O-deoxyhexoside more selective and effective. Molecular docking confirmed the inhibitory activity of quercetin-O-deoxyhexoside, which showed an affinity for the tested targets, especially for NS2B-NS3 protease. The results showed that B. holophylla has flavonoids with potential for future therapeutic applications against ZIKV.
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