Sulforaphane Target Protein Prediction: A Bioinformatics Analysis

Abstract

Sulforaphane, a phytochemical found in cruciferous vegetables and various nutraceutical foods, plays a crucial role in promoting well-being and combating various diseases. Its remarkable effects are due to its intricate interactions with a wide range of proteins, some of which remain unidentified. In this study, taking advantage of bioinformatics tools for protein target prediction, we identified 11 proteins as potential targets of sulforaphane. Due to its biological relevance and their correlation with transcriptomic changes observed in sulforaphane-treated cells, the possible interaction between sulforaphane and nicotinamide phosphoribosyltransferase (NAMPT) was further investigated. A docking analysis suggested that sulforaphane is strategically positioned at the entrance of the channel through which substrates enter, thus bypassing the active site of the enzyme. By forming hydrogen bonds with residues K189, R349, and S275, sulforaphane establishes a linkage with NAMPT. Dynamic molecular analyses further corroborated these observations, illustrating that these bonds allow sulforaphane to associate with NAMPT, mimicking the behavior of a NAMPT activator (NAT), a known activating compound of this enzyme. This collective evidence suggests that sulforaphane may activate NAMPT, providing valuable insights into a possible mechanism underlying its diverse biological effects.