Synthesis and characterization of hydrophobic and hydrophilic deep eutectic solvents: Spectroscopic, DFT, molecular docking analysis

Abstract

Skin health has become a significant concern due to environmental, lifestyle, and technological factors. People are looking for products that benefit the skin despite busy work schedules. Our work focuses on the four molecules with potential formulations for novel skin care ointments or drugs targeting hyperpigmentation and anti-aging. Menthol + Thymol and L-Asparagine + Malonic acid are hydrophobic and hydrophilic deep eutectic solvents chosen for the study. We hope to pave the way for new therapeutic approaches by employing vibrational spectroscopic techniques, such as Fourier-transform infrared and Raman spectroscopy, along with quantum computational methods. The Density Functional Theory approach is utilized to examine the intermolecular bond lengths formed between the two DES at the B3LYP/6-311 ++ G (d, p) level of theory. The VEDA software is used to evaluate the vibrational modes in the biomolecular complexes and analyze their potential energy distribution. The Atoms in Molecules analysis reveals that the Menthol + Thymol complex is bound by weak interactions.

In contrast, the L-Asparagine + Malonic acid is bound by a medium and partial covalent bond. We study the complex’s molecular electrostatic potential, non-linear optical properties, drug likeliness, and natural bond orbital characteristics. The molecular docking of the complexes reveals that the complex comprising Menthol + Thymol has significant inhibition properties against melanin production and collagen breakdown, making it a more suitable drug to fight skin pigmentation and aging.