Computational exploration of flavonoids from the genus Knema with anti-inflammatory potential

Abstract

Inflammation, a widespread biological process linked to various diseases, poses a significant global health challenge. Recent research targeting the development of new anti-inflammatory drugs has prioritized plant-derived compounds due to their cost-effectiveness and minimal side effects compared to synthetic drugs. Flavonoids, polyphenolic compounds in plants, show potential for treating inflammation-related diseases. This study evaluates the anti-inflammatory activity of flavonoids from the Knema genus, a member of the Myristicaceae family. We focused on inhibiting two pro-inflammatory proteins, human and murine interleukin-1B (IL-1) and human interleukin-6 (IL-6). Molecular docking and ADMET prediction identified sulfuretin and (-)-catechin with high binding affinity to IL-6, whereas 4'-hydroxy-7-methoxyflavanone and 7,2'-dihydroxy-6,8-dimethyl-4',5'-methylenedioxyflavan stably bind IL-6. Molecular interaction analyses revealed that hydrogen and pi-sigma bonds contribute to the interaction. Notably, these flavonoids exhibited affinities comparable to celecoxib. Our computational predictions support the suitability of these flavonoids as drug candidates, indicating their promise as natural anti-inflammatory agents capable of modulating pro-inflammatory signaling pathways.