Small peptide WNWKL and Scabraside D compound of sea cucumber might inhibit NFκB: Implication on their anti-inflammatory and anticancer potential

Abstract

Myriad studies have shown that sea cucumber is a promising anti-inflammatory and anticancer agent. Therefore, a study to identify the active compounds contained in sea cucumber, which have the potential as nuclear factor kappa-light-chain-enhancer of activated B cell (NFκB) inhibitors was conducted. NFκB plays a significant role in regulating inflammation and carcinogenesis, so the inhibition of NFκB activity by active compounds from sea cucumber hold the potential to be further investigated as anti-inflammatory and anticancer agents. This research was carried out in silico  with various tools including molecular docking and molecular dynamics to determine the inhibitor potential of sea cucumber compounds. Small peptides and other active compounds from sea cucumbers were collected from various references, and then, using bioinformatic tools, their tertiary structures were modeled. The structure of NFκB was obtained from the Protein Data Bank. The results of this study show that small peptide WNWKL and Scabraside D may bind to the active site of the NFκB protein, similar to the binding site of caffeic acid phenethyl ester, utilized as a positive control for NFκB inhibitors. The dynamic molecular result analysis also shows that the two active compounds can form stable complexes with NFκB for up to 70 ns. These findings predict that small peptide WNWKL and Scabraside D can be NFκB inhibitors, rendering them promising candidates for further analysis as anti- inflammatory and anticancer agents.