A fullerene-based strategy to enhance para-aminobenzoic acid permeability in skin cancer treatment: DFT and molecular dynamic study

Using nanomaterials to alter pharmaceutical molecules can significantly enhance how well drugs are absorbed and how long they remain stable in the body. There's a lot of research showing that this approach has been successful and holds great potential for improving medication effectiveness. Solubility and diffusion are usually affected by how the drug and nanocarrier interact with each other. A compound should be better able to pass biological membranes if it dissolves more easily in lipids. Still, the effects of these changes on solubility dynamics and permeability have not been well studied. We introduce the idea of “targeted lipid solubility enhancement” and look into how it works to improve the pharmacological properties of PABA that has been loaded onto a functionalized fullerene. We use DFT calculations and MD simulations to look at how changes in the structure affect the molecule's stability and how it moves in different situations. The findings show that altering the way the chemical compound and the nanocarrier work together can make it easier for the compound to move through a membrane. This improvement can occur even when the compound and the nanocarrier generally prefer to stay connected closely. Our findings highlight a targeted enhancement of lipid solubility, specifically designed to improve para-aminobenzoic acid (PABA) permeability across lipid-rich skin barriers.