One Novel C22-Diterpenoid Alkaloid From Dendrobium huoshanense and Its Primary In Vitro Bioactive Evaluation As Well As the Molecular Dynamics Simulations

One previously undescribed C 22 -diterpenoid alkaloid (DHS-DA-1) was isolated from Dendrobium huoshanense C. Z. Tang et S. J. Cheng. The structure of the new alkaloid was elucidated using extensive spectroscopic analyses and NMR calculations. Griess reaction results showed that the new compound could reduce the creation of nitric oxide (NO) in lipopolysaccharide (LPS)-stimulated RAW 264.7 macrophages, and the ELISA experiments suggested that DHS-DA-1 could efficaciously decrease LPS-induced inflammation by inhibiting tumor necrosis factor-α (TNF-α) and interleukin-6 (IL-6) expressions. In addition, DHS-DA-1 could effectively inhibit the survival and proliferation of AGS cells and promote their apoptosis in a concentration-dependent manner. The stability and feasibility of binding the DHS-DA-1 to the target protein are further verified by molecular docking and molecular dynamics simulation validation. In addition, DHS-DA-1 exhibits favorable ADMET properties. Graphical Due to the limited space in the graphical abstract, only a portion of the article's content is presented. A diterpenoid alkaloid with 22 carbon atoms was isolated from the stems of Dendrobium huoshanense , exhibiting certain inhibitory effects on the inflammatory factor IL-6 and human gastric adenocarcinoma cells (AGS). The stability and feasibility of the binding between DHS-DA-1 and the target protein (5FUC) were further validated through molecular docking and molecular dynamics simulations.