Understanding the interaction mechanisms of active compounds extracted from Tabernaemontana penduliflora on the surface of magnetite (111) nanoparticles in aqueous medium by DFT and MD approaches.

Computational techniques have been used to analyze the molecules of 10-hydroxycoronahydine (HC) and voacangine hydroxyindolenine (VH) molecules with the aim of studying the effect of base and temperature on their interaction mechanisms during synthesis green magnetite nanoparticles. Density functional theory (DFT) descriptors such as: energy gap, overall reactivity descriptors, dipole moment and adsorption energy have all been explored in depth to understand the nature of the interaction. The DFT results showed that the molecules studied (HC and VH) are interactive and stable in an aqueous medium, due to the fact that these molecules have free electronic doublets on the nitrogen atom and the bond of the aromatic ring.