目前，肝细胞癌（HCC）的治疗方法尚未确定，而自然界中的类黄酮或生物碱已被认为是对抗 HCC 的重要介质。在该场景中，我们利用化学信息学、生物信息学、计算机筛选工具和量子化学概念，率先开发了类黄酮或生物碱中最重要的抗肝癌药物。展望未来，其目的是为无数天然有机分子提供理论支架。化学信息学（天然产物活性

Currently, the treatment of hepatocellular carcinoma (HCC) is yet to be determined, alternatively, flavonoids or alkaloids from nature have been considered as significant mediators against HCC. In the scenario, we pioneered the most significant agent(s) in either flavonoid(s) or alkaloid(s) against HCC with cheminformatics, bioinformatics, computer screening tools and quantum chemistry concept. In prospect, the intent was to provide the theoretical scaffold in the myriad natural organic molecules. The cheminformatics (natural product activity & species source database (NPASS), SwissADME, PubChem, Similarity Ensemble Approach (SEA) and SwissTargetPrediction (STP)), bioinformatics (DisGeNET, OMIM and STRING) were employed to underpin promising therapeutic components. The protein-protein interaction (PPI) network to identify the relationships between each target and a bubble chart to elucidate key signalling pathway(s) was constructed via STRING database. Ultimately, computer screening tools (PyMOL and AutoDockTools 1.5.6) and quantum chemistry (GaussView 6 and Gaussian) concept were adopted to decrypt the key molecule(s), target(s) and key mechanism(s). The most significant target was AKT1 in PPI network, AKT1 - isorhamnetin, MCL1 - ochrindole D and PIM1 - heyneanine hydroxyindolenine were the most stable conformers to antagonize JAK-STAT signalling pathway. This study provides scientific manifestation to facilitate the clinical test despite the enormous complexity of herbal medicine, and the devised platform for further clarifying the bioactive(s) and mechanism(s) against HCC.