A novel C17-sesquiterpene alkaloid derived from Dendrobium huoshanense : in vitro evaluation of its anti-lung cancer activity and molecular dynamics simulation study

A novel C17-sesquiterpene alkaloid, designated DHS-DA-2, was isolated from Dendrobium huoshanense C. Z. Tang et S. J. Cheng. Its structure was unambiguously elucidated by comprehensive spectroscopic analyses, including high-resolution mass spectrometry, one- and two-dimensional NMR techniques and single-crystal X-ray. Biological evaluation revealed that DHS-DA-2 effectively suppressed the viability and proliferation of A549 lung cancer cells in a concentration-dependent manner, concomitant with the induction of apoptosis. The binding affinity and dynamic stability of DHS-DA-2 toward its target proteins were further validated through molecular docking and molecular dynamics simulations. Additionally, in silico ADMET profiling indicated that DHS-DA-2 possesses favorable pharmacokinetic properties and an acceptable safety margin, underscoring its potential drugability. Collectively, these findings expand the chemical diversity of D. huoshanense and provide a scientific foundation for the rational development and sustainable utilisation of this valuable medicinal resource