In silico study on helicenes in hydrophobic natural deep eutectic solvent

This research explores the behavior of helicenes in Deep Eutectic Solvents (DES) formed by thymol and dodecanoic acid using a combined theoretical approach. COSMOtherm, Density Functional Theory (DFT), and molecular dynamics (MD) simulations were employed to elucidate the interactions between helicenes and the DES components at the molecular level. The behavior of helicenes in water was also studied as a reference system. COSMOtherm calculations provided insights into the thermodynamic properties of the system. DFT simulations allowed for the investigation of the electronic structure and bonding interactions between helicenes and DES molecules. Additionally, MD simulations offered dynamic information on the solvation behavior and conformational preferences of helicenes within the DES media. The combined approach provides a comprehensive understanding of the interactions between helicenes and thymol-dodecanoic acid DES. The research findings will contribute to the development of a theoretical framework for predicting the behavior of other functional molecules in DES environments. This knowledge has potential applications in various fields, including material science, catalysis, and drug delivery.