In Silico Prediction of Sulforaphane and Iberin from <i>Brassica oleracea</i> as Potential Anticancer Agent

Sulforaphane and iberin, the isothiocyanate compounds found mainly in Brassica oleracea , are well-reported as anticancer agents. This study examined the potential of sulforaphane and iberin to inhibit proteins implicated in cancer-signaling pathways, such as NF-κB, TGF-β Receptor, Wnt/β-catenin, and MAPK. The presence of sulforaphane and iberin in Brassica oleracea was previously analyzed using LCMS. Subsequently, molecular docking simulation using PyRx Virtual Screening Tool were conducted to assess their binding affinities and interactions with protein targets (3RZF, 5EBZ, 5E8V, 3TZM, 1H8F, 1M17, and 3I81). LCMS analysis revealed the presence of sulforaphane and iberin compounds in Brassica oleracea , identified by their respective abundance peaks in the chromatogram at molecular weights of 177 and 164 g/mol. Furthermore, our results consistently demonstrated that sulforaphane exhibits a higher binding affinity for multiple target proteins than iberin, as evidenced by its lower binding energy values and greater number of amino acid interactions. In conclusion, these findings suggest that sulforaphane and iberin may serve as promising inhibitor ligands for cancer treatment.