Network pharmacological modeling of anti-lung cancer prescription Baihe Gujin Pill based on meridian differentiation with machine learning

It is believed that the occurrence of lung cancer is resulting from the block and injury of lung meridian in traditional Chinese medicine (TCM). The clinical decoctions with lung meridian tropism can nourish yin and moisten the lung as well as clear heat and detoxifying such as Baihe Gujin pill (BGP) that commonly used to treat lung cancer. This study aimed to construct a network “meridians-components-targets-pathways” based on machine learning and network pharmacology. The biological molecular basis of the multi-meridians' conduction and multi-targeting characteristics of BGP and the possible anti-lung cancer action mechanism were explored. A total of 109 active components of BGP mainly attribute to lung (91) meridian. BGP guided by lung, heart and liver meridians exerted synergistic therapeutic effects in key targets (TP53, ACTB, STAT3, JUN, BCL2) involved in lung injury repair, anti-inflammatory and apoptosis, related with lipid and atherosclerotic pathways. The wogonin and ACTB have sound binding activity in molecular docking (−9.7 kcal/mol). This work initially revealed the effective components and molecular mechanisms of BGP in treating lung cancer from perspective of meridians tropism, which provides a novel strategy for developing targeted-agents for lung cancer.