Computational biological activity and pharmacological properties analysis for anticancer Cyperus rotundus bioactive compounds

An antineoplastic agent is one of the main focuses of pharmaceutical development to treat cancer disease. In silico study can efficiently reduce the time and cost of such screening anticancer agent candidates. This study aimed to screen the biological activity and pharmacological properties of potential Cyperus rotundus bioactive compounds. Five bioactive compounds contained in Cyperus rotundus, such as apigenin, aureusidin, luteolin, quercetin, and scaberin were used in this study. The biological activity of investigated bioactive compounds was analyzed using PASS (Prediction of Activity Spectra for Substances) software. SwissADME software was used to analyze the pharmacological properties of each compound. Results showed that various biological activities have a potential as anticancer of all investigated compounds including free radical scavenging, HIF-1a inhibitor, and apoptosis agonist activity. All investigated compounds except scaberin demonstrated an antimutagenic activity, TP53 enhancer, and MMP9 inhibitor. However, antineoplastic activity only showed by aureusidin, luteolin, and scaberin. Based on SwissADME analysis known that all investigated bioactive compounds showed optimum lipophilicity, size, polarity, solubility, and flexibility. But the only scaberin showed optimum saturation. Five bioactive compounds contained in Cyperus rotundus showed a promising effect as anticancer drug candidate, so it needs to be studied further.