The anticancerous drug tamoxifen is becoming a promising therapy, although some administration handicaps should be improved. Montmorillonite is a natural phyllosilicate and its use as carrier of the tamoxifen can be an interesting alternative for drug delivery system. Syntheses at different pH of montmorillonite-tamoxifen hybrids have shown promising possibilities. However, it is necessary to know the driving forces and intermolecular interactions responsible for tamoxifen adsorption on montmorillonite at different pH. Atomistic calculations of these systems have been applied based on empirical interatomic potentials. Theoretical simulations were used to explain the stoichiometry of the tamoxifen intercalation into the montmorillonite to understand the experimental behavior. The results showed there is influence on the clay structure when there is pH adjustment, with varying particle size, as well as variability in drug intercalation. Cationic species of tamoxifen was adsorbed by cation exchange mechanism and an additional adsorption of molecule as tamoxifen citrate pair also contributed in the interaction, being more energetically favorable.

尽管应该改善一些给药障碍，但抗癌药物他莫昔芬正在成为一种有前途的疗法。蒙脱土是一种天然的层状硅酸盐，其用作他莫昔芬的载体可以成为药物输送系统的有趣替代品。蒙脱石-他莫昔芬杂种在不同pH值下的合成已显示出广阔的前景。然而，有必要知道驱动他莫西芬在不同pH值下吸附在蒙脱石上的驱动力和分子间相互作用。这些系统的原子计算已基于经验的原子间电势进行了应用。理论模拟用于解释他莫昔芬插层到蒙脱土中的化学计量，以了解实验行为。结果表明，当调节pH，改变粒径以及药物嵌入的可变性时，对粘土结构有影响。他莫昔芬的阳离子物质通过阳离子交换机制被吸附，另外的分子吸附（如他莫昔芬柠檬酸盐对）也促进了相互作用，在能量上更有利。