Discrete Innovation Details of Anthracyclines with Na-Ameghinite Multilayer: Adsorption Models in Polar and Non-Polar Solvents and Molecular Docking Performance

Abstract

The study explores the discrete innovation details of anthracyclines when adsorbed on Na-ameghinite multilayer materials. Frontier molecular orbitals (FMOs) analysis was performed to estimate the most stable structure adsorbed on the surface of ameghinite material. The study involved dynamic simulation performance to describe the behavior of atomic mobility on the surface with temperature variation and energetic parameters evolved through 1000-ps (1-ns) simulation time. The adsorption behaviors of anthracyclines in both water and acetone molecules were investigated, providing insight into the interaction mechanisms at the molecular level. Through the application of various adsorption models, the study evaluates the impact of solvent polarity on the efficiency and specificity of anthracycline adsorption. Furthermore, molecular docking simulations were employed to elucidate the binding affinities and potential mechanisms of interaction between anthracyclines and human lung cancer protein (ID: 2P85). The findings reveal the strong binding affinity of doxorubicin (–8.4 kcal/mol) that interacts with several amino acids via conventional and carbon-hydrogen bonds.