Department of Bio-resources and Food Science, Konkuk University, Seoul 143701, South Korea; Department of Life Science and Biotechnology, Huree University, Ulaanbaatar, Mongolia.
Department of Bio-resources and Food Science, Konkuk University, Seoul 143701, South Korea.
Food Chem. 2021 Jan 1;334:127508. doi: 10.1016/j.foodchem.2020.127508. Epub 2020 Jul 17.
Quercetin, a potential polyphenolic which possesses several biological effects. The influenza virus polymerase basic 2 (PB2) subunit of RNA polymerase responsible for replication, degree of virus conservation and active target site for designing specific antivirals. The quercetin derivatives downloaded from PubChem were screened using PyRX software configured with Vina Wizard, targeted on cap-binding site of the PB2 of influenza viral RNA polymerase. Among the PubChem library (total 97,585,747 compounds), 410 quercetin derivatives were screened using molecular docking (affinity: <-9.0 kcal) for their drug-likeness and in vitro cytopathic effect by Sulforhodamine B (SRB) assay. Among all quercetin derivatives, quercetin 3'-glucuronide (Q3G) showed strongest binding affinity towards cap-binding site of the PB2 subunit with -9.6 kcal of binding affinity and 0.00054 mM of Ki value, while quercetin 3'-glucuronide (Q7G) was presented highest anti-influenza activity with 2.10 ± 0.05 of IC on influenza A/PR/8/34 virus and non-cytotoxic effect as CC > 100 µg/mL.
槲皮素是一种具有多种生物学效应的潜在多酚类化合物。流感病毒聚合酶基本 2 （PB2）亚基负责复制，病毒的保守程度和活性靶位是设计特异性抗病毒药物的关键。从 PubChem 下载的槲皮素衍生物使用 PyRX 软件进行筛选，该软件使用 Vina Wizard 进行配置，针对流感病毒 RNA 聚合酶的 PB2 的帽结合位点。在 PubChem 库（共 97585747 种化合物）中，使用分子对接（亲和力：<-9.0 kcal）筛选了 410 种槲皮素衍生物，以评估其类药性和通过 Sulforhodamine B（SRB）测定法测定的体外细胞病变效应。在所有槲皮素衍生物中，槲皮素 3'-葡萄糖醛酸苷（Q3G）对 PB2 亚基的帽结合位点具有最强的结合亲和力，结合亲和力为-9.6 kcal，Ki 值为 0.00054 mM，而槲皮素 3'-葡萄糖醛酸苷（Q7G）表现出最高的抗流感活性，对流感 A/PR/8/34 病毒的 IC 为 2.10 ± 0.05，且无细胞毒性作用，CC > 100 µg/mL。
