A Methodology for Cancer Therapeutics by Systems Pharmacology-Based Analysis: A Case Study on Breast Cancer-Related Traditional Chinese Medicines

Abstract

Breast cancer is the most common carcinoma in women. Comprehensive therapy on breast cancer including surgical operation, chemotherapy, radiotherapy, endocrinotherapy, etc. could help, but still has serious side effect and resistance against anticancer drugs. Complementary and alternative medicine (CAM) may avoid these problems, in which traditional Chinese medicine (TCM) has been highlighted. In this section, to analyze the mechanism through which TCM act on breast cancer, we have built a virtual model consisting of the construction of database, oral bioavailability prediction, drug-likeness evaluation, target prediction, network construction. The 20 commonly employed herbs for the treatment of breast cancer were used as a database to carry out research. As a result, 150 ingredient compounds were screened out as active molecules for the herbs, with 33 target proteins predicted. Our analysis indicates that these herbs 1) takes a ‘Jun-Chen-Zuo-Shi” as rule of prescription, 2) which function mainly through perturbing three pathways involving the epidermal growth factor receptor, estrogen receptor, and inflammatory pathways, to 3) display the breast cancer-related anti-estrogen, anti-inflammatory, regulation of cell metabolism and proliferation activities. To sum it up, by providing a novel in silico strategy for investigation of the botanical drugs, this work may be of some help for understanding the action mechanisms of herbal medicines and for discovery of new drugs from plants.

Anticancer Plants: A Review of the Active Phytochemicals, Applications in Animal Models, and Regulatory Aspects

“…Such approaches are also applicable to phytochemicals and plant-based active drug components for their virtual screening, possible mode of action, and advanced drug discovery [192][193][194][195]. Several plant-based anticancer compounds have been evaluated using in silico and systems pharmacology tools [196][197][198][199][200][201]. The current study encourages further studies on anticancer active ingredients (of plant origin) for their in silico screening and pharmacokinetic activities.…”

Systems Pharmacology Dissection of Multi-Scale Mechanisms of Action of Huo-Xiang-Zheng-Qi Formula for the Treatment of Gastrointestinal Diseases

“…In order to analyze the drug-like physicochemical properties of active compounds, a comparison of the properties of the herbal active ingredients and DrugBank medicines is carried out by consideration of eight common molecular descriptors, which include MW (molecular weight), nCIC (number of rings), nHDon (number of hydrogen-bond donors), nHAcc (number of hydrogen-bond acceptors), RBN (number of rotatable bonds), Hy (hydrophilic factor), TPSA (topological polar surface area) and MlogP (Moriguchi octanol-water partition coefficient), since that these parameters reflect the basic characteristics of the molecules including especially their pharmacokinetic properties (Li et al, 2017).…”

Synergistic Action of Stilbenes in Muscadine Grape Berry Extract Shows Better Cytotoxic Potential Against Cancer Cells Than Resveratrol Alone

“…Diseases like cancer are systemic, involving multifactorial etiology; in such conditions, treating them with one molecule and one target paradigm cannot be successful. Multicomponent drugs consist of several compounds that interact with multiple targets [35]. System biology understanding of multicomponent drugs indicates that they have superior efficacy and reduced toxicity.…”