Soojung Yu, Eunyeong Jeong (국립순천대학교)

Mina Lee (국립순천대학교)

Soojung Yu, Eunyeong Jeong (국립순천대학교)

Ducdat Le (국립순천대학교)

Vinhquang Truong (국립순천대학교)

Thinhulinh Dang (국립순천대학교)

Thientam Dinh (국립순천대학교)

Mina Lee (국립순천대학교)

Ilex rotunda has traditionally been used to treat inflammatory diseases. In this study, a feature-based molecular network guided the phytochemical investigation of the plant, leading to the isolation and identification of two new and nine known compounds. The structures of these compounds were determined through analysis of their mass spectrometric and spectroscopic data, along with comparison to published references. The isolated compounds exhibited notable anti-inflammatory effects by suppressing the production of nitric oxide and pro-inflammatory cytokines, such as tumor necrosis factor-α (TNF-α) and interleukin-6 (IL-6). Notably, compound 1 and the newly identified compounds 3 and 6 significantly downregulated the expression of COX-2 and iNOS enzymes. Additionally, compounds 3 and 6 inhibited LPS-induced inflammation by inactivating NF-κB and MAPK signaling pathways, blocking nuclear translocation of p65, and preventing the phosphorylation of IκBα and ERK kinases. Molecular docking analysis confirmed the strong binding affinity of the active compounds to target proteins, supporting their observed anti-inflammatory activities. These findings highlight the potential of I. rotunda as a source of bioactive constituents for the development of anti-inflammatory therapeutics.

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