Identification of Anti-Cancer Targets of Eco-Friendly Waste Punica granatum Peel by Dual Reverse Virtual Screening and Binding Analysis

Background: Punica granatum (family: Lythraceae) is mainly found in Iran, which is considered to be itsprimary centre of origin. Studies on pomegranate peel have revealed antioxidant, anti-inflammatory, antiangiogenesisactivities, with prevention of premature aging and reducing inflammation. In addition to this it isalso useful in treating various diseases like diabetes, maintaining blood pressure and treatment of neoplasms suchas prostate and breast cancer. Objectives: In this study we identified anti-cancer targets of active compoundslike corilagin (tannins), quercetin (flavonoids) and pseudopelletierine (alkaloids) present in pomegranate peelby employing dual reverse screening and binding analysis. Materials and Methods: The potent targets of thepomegranate peel were annotated by the PharmMapper and ReverseScreen 3D, then compared with targetsidentified from different Bioassay databases (NPACT and HIT’s). Docking was then further employed usingAutoDock pyrx and validated through discovery studio for studying molecular interactions. Results: A numberof potent anti-cancerous targets were attained from the PharmMapper server according to their fit score andfrom ReverseScreen 3D server according to decreasing 3D scores. Conclusion: The identified targets now needto be further validated through in vitro and in vivo studies.     

Identification of a Potential Anticancer Target of Danshensu by Inverse Docking

Objective: To study potential targets of Danshensu via dual inverse docking. Method: PharmMapper andidTarget servers were used as tools, and the results were checked with the molecular docking program autodockvina in PyRx 0.8. Result: The disease-related target HRas was rated top, with a pharmacophore model matchingwell the molecular features of Danshensu. In addition, docking results indicated that the complex was alsomatched in terms of structure, H-bonds, and hydrophobicity. Conclusion: Dual inverse docking indicates thatHRas may be a potential anticancer target of Danshensu. This approach can provide useful information forstudying pharmacological effects of agents of interest.     

基于网络药理学的款冬花止咳化痰活性成分靶点探究

目的预测款冬花止咳化痰主要活性成分的作用靶点,探讨其多成分-多靶点-多通路的作用机制。方法采用网络药理学方法针对已报道的款冬花中酚酸类、苯丙素类及倍半萜类主要成分(绿原酸、3,5-二咖啡酰基奎尼酸、3,4-二咖啡酰基奎尼酸、4,5-二咖啡酰基奎尼酸、芦丁、咖啡酸、槲皮素、金丝桃苷、山柰酚、β-谷甾醇、款冬酮、款冬素酯),依据反向药效团匹配方法预测款冬花活性成分靶点。通过Coo LGe N数据库中已批准的止咳化痰药物靶基因的比对筛选,借助MAS 3.0生物分子功能软件进行靶点信息注释,通过Systems Dock Web Site软件将款冬花成分与靶点进行分子对接,采用Cytoscape软件构建款冬花成分-靶点-通路网络。结果网络分析表明款冬花活性成分涉及白细胞介素-2(IL-2)、环氧合酶-2(COX-2)、人核糖核酸酶A3(RNASE3)等18个靶点及信号转导-炎症-能量代谢等相关生物过程和代谢通路。结论款冬花止咳化痰作用体现了中药多成分、多靶点、多途径的作用特点,该研究为深入阐释款冬花止咳化痰作用机制提供科学依据。