Computational studies of Salvurmin A and Salvurmin B, two ursane triterpenoids of Salvia Urmiensis as anti-cancer agents: molecular docking, molecular dynamic simulation, and DFT and ADMET analysis

Abstract

Salvurmin A and Salvurmin B are novel cytotoxic ursane triterpenoids isolated from Salvia urmiensis, an endemic plant species of Iran. The isolation, structure elucidation and in vitro anticancer properties of these two compounds were reported in our recent publications. For further studies, we assessed computational studies of Salvurmin A and Salvurmin B as anticancer agents. Molecular docking studies were performed to predict their affinity toward VEGFR-2 and Bcl-2 apoptosis regulator. Molecular dynamic simulation was also performed on the potent compound (Salvurmin B) to understand the virtual interaction in the active site of the enzyme (VEGFR-2). In addition, to obtain details of the structural properties of the compounds DFT analysis was performed. In order to better comprehend the reactivity of these molecules, the frontier orbitals were studied in detail, including HOMO–LUMO gap, molecular softness and hardness, electron affinity, chemical potential and electron surface potential studies. Taken together, Salvurmin B had desired chemical reactivity compared to Salvurmin A. In silico ADMET profiling calculations were also performed. Therefore, computational studies of the compounds in this study confirmed in vitro anticancer assessment in our recent report, and Salvurmin B can be considered as a potential candidate for further studies against human carcinoma cells.