Bulbine frutescens Phytochemicals as a Promising Anti-cancer Drug Discovery Source: A Computational Study

Deregulated signaling pathways/processes result in uncontrolled cell proliferation and cell survival. Adaptation to this condition often resulted in chemotherapeutic resistance in cancer cells. According to the concept of various signaling involvement in the development of cancer, fractional inhibition of numerous targets can be more productive than single one. Bulbine frutescens is a traditional medicinal plant of South Africa, has been preliminarily reported for anti-proliferative and anti-drug resistance property in cancer cells. Anticancer and mode of action of various phytochemicals present in the plant not yet has been studied. The present in silico study was designed to assess the potential B. frutescens phytochemicals as novel natural inhibitors of signaling proteins involved in cancer. Furthermore, drug-likeness property, ADME/T (absorption, distribution, metabolism, excretion/toxicity) properties, interaction ability with xenobiotic enzymes and biological activities were predicted by using various computational tools. For the first time Palmidin C, AC1NSTKE, Bulbine-knipholone and 4′-Demethylknipholone 2′-β-D-glucopyranoside compounds have been reported for their anticancer potential. These phytochemicals have better potential to inhibit NFkB, TGF-β, PI3K, and JAK2 proteins than their respective standard inhibitors. Lead phytochemicals showed better ADME/T, drug-likeness, xenobiotic enzymes interactions and biological activities. In conclusion, Palmidin C, AC1NSTKE and Bulbine-knipholone are the novel potent anticancer phytochemicals and need to be studied further in vitro and in vivo.