【摘要】 乳腺癌一度位列癌症死亡率第一,因其进展快、死亡率高等特点,对其治疗方法和药物开发迫在眉睫。本文利用分子对接等技术探究依据网络药理学从王不留行(Semen Vaccariae)筛出的有效成分治疗乳腺癌的作用机理。结果表明:基于网络药理学从Semen Vaccariae中筛选出5个最强的活性成分(异牡荆素、豆甾醇、王不留行环肽B、槲皮素、王不留行环肽A)和潜在抗乳腺癌的45个核心靶点。通过分子对接得出他们之间主要依靠氢键、疏水相互作用、范德华力等作用力结合,其中多种氨基酸可与药物分子形成氢键、碳氢键和范德华力;脂肪族氨基酸、赖氨酸和精氨酸易与药物分子形成疏水相互作用;酸性和碱性氨基酸易与药物分子形成静电相互作用。分析核心靶点治疗乳腺癌的可能通路包括癌症通路、癌症蛋白多糖、PI3K-AKT信号通路、化学致癌-受体激活通路等在内的148条通路,并根据“成分-核心靶点-显著通路”构建网络,结果符合中药治疗疾病的多途径、多靶点理念。以上研究结果为深入探究王不留行治疗乳腺癌的分子机制提供研究思路和理论基础。更多还原

【Abstract】 Breast cancer once ranked first in cancer mortality. Because of its rapid progress and high mortality,the development of its treatment methods and drugs is imminent. In this paper,molecular docking and other techniques were used to explore the mechanism of Semen Vaccariae’s effective ingredients in the treatment of breast cancer. The results showed that based on network pharmacology,five strongest active ingredients were screened from Semen Vaccariae,which were isovitexin,stigmasterol,segetalin B,quercetin and segetalin A. A total of 45 core targets were screened. Through molecular docking,it is concluded that they mainly rely on hydrogen bonding,hydrophobic interaction,van der Waals force to bind. Among them,many amino acids can form hydrogen bonds,carbon hydrogen bonds and van der Waals forces with drug molecules. Aliphatic amino acids,lysine and arginine are easy to form hydrophobic interactions with drug molecules,and acidic and basic amino acids are easy to form electrostatic interactions with drug molecules. The possible pathways of core targets in the treatment of breast cancer include cancer pathway,cancer proteoglycan,PI3K-AKT signaling pathway,chemical carcinogenic-receptor activation pathway,a total of 148 pathways,and the network was constructed according to’component-core target-significant pathway’. The results were in line with the multi-pathway and multi-target concept of traditional Chinese medicine in the treatment of diseases. The above research results provide research ideas and theoretical basis for further exploration of the molecular mechanism of Semen Vaccariae in the treatment of breast cancer.更多还原