Computational and biological evaluation of naphthofuran-based scaffold as an anti-inflammatory agent

Naphthofuran derivatives can reduce inflammation by inhibiting prostaglandins and cytokines. They also modulate immune cell activity and scavenge reactive oxygen species to alleviate oxidative stress-induced inflammation. In this study, we evaluated the anti-inflammatory potential of a naphthofuran-based derivative, 2-phenyl-1-(phenylthio)naphtho[2,1-b]furan (PTNF), to inhibit nitric oxide (NO) and its impact on the production of pro-inflammatory cytokines TNF-α and IL-6. In addition to 6–311++G(d,p) basis set, quantum mechanical calculations were carried out to explain the geometry and stability of the PTNF using DFT at the B3LYP level. Molecular docking investigations revealed that PTNF exhibited strong binding interactions with TNF-α and IL-6. These results emphasize the potential of naphthofuran derivatives in shaping future therapeutic approaches, specifically for addressing inflammatory diseases.