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 C22-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.