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.