八种黄酮类天然产物对高危型HPV16/18 E6蛋白的分子对接研究  

Molecular Docking Study on the Interaction between High-Risk HPV16/18 E6 Protein and Eight Flavonoids

作　　者：徐苗 张天一 丁欢 田菲菲[1] Xu Miao;Zhang Tianyi;Ding Huan;Tian Feifei(School of Life Science and Engineering,Southwest Jiaotong University,Chengdu,611756)

机构地区：[1]西南交通大学生命科学与工程学院

出　　处：《化学通报》2020年第2期144-149,共6页Chemistry

基　　金：国家自然科学基金项目(31601066)资助

摘　　要：宫颈癌以其高发病率和高死亡率严重危害女性健康,传统治疗手段有效率低且治疗过程给患者带来极大痛苦。近年来,许多天然植物来源化合物已被确定为治疗和预防宫颈癌的有希望的药物来源,但天然产物治疗癌症的具体作用机制尚未明确。因此,本文选取了8种黄酮类天然小分子抑制剂,分别与高危型HPV16/18 E6蛋白重要位点LxxLL疏水口袋进行分子对接研究,以期探索天然产物抗宫颈癌的作用机制。对接分析显示,这些天然产物均与HPV18E6蛋白LxxLL疏水口袋产生较强相互作用,与HPV16 E6蛋白对接时,木犀草素则比其他7种黄酮类化合物结合得更为深入,这些相互作用可能有助于p53功能的恢复。对接分析有助于理解蛋白质-配体相互作用的分子机制,为设计治疗HPV感染的新药提供依据。Cervical cancer is a serious threat to women’s health due to its high morbidity and high mortality. Traditional treatments are inefficient and the treatment process is extremely painful. In recent years, many natural plant-derived compounds have been identified as promising drug sources for the treatment and prevention of cervical cancer. However, the specific mechanism of natural products for the treatment of cancer has not been clarified. Therefore, eight flavonoid natural small molecule inhibitors were selected and molecularly docked with the high-risk HPV16/18 E6 protein important locus LxxLL hydrophobic pocket to explore the mechanism of natural products against cervical cancer. Docking analysis showed that these natural products interacted strongly with the HPV18 E6 protein LxxLL hydrophobic pocket. When docked with HPV16 E6 protein, luteolin binds more deeply than the other seven flavonoids, and these interactions may contribute to the recovery of p53 function. Docking analysis is helpful for understanding the molecular mechanisms of protein-ligand interactions and provides a basis for designing new drugs for the treatment of HPV infection.

关 键 词：高危型HPV E6蛋白 黄酮化合物 分子对接 

分 类 号：R737.33[医药卫生—肿瘤]