The Licochalcone Compound A: Theoretical Studies Applied with DFT Method and Molecular Docking Simulations

Alzheimer's disease (AD) is a health problem that is becoming widespread in the medical sector all over the world. Due to the limited treatment of AD, new clinical candidates are sought. Given the multifactorial nature of AD, an approach targeting the number of regulatory proteins that play a role in the development of the disease is an effective approach. For this reason, interest in different treatment methods has naturally increased in recent years. Medicinal plants and their extracts have been used extensively for the healing of many wounds for years, both professionally and in alternative medicine. Among these natural compounds, these compounds have been of particular interest due to their pharmacological properties such as antioxidants and free radical scavengers. In this study, the molecular geometry, molecular electrostatic potential, and nonlinear optical studies of the Licochalcone A molecule were elucidated by using the density functional theory (DFT) method. In addition, charge transfer within the molecule, HOMO-LUMO energy calculations and Mulliken atomic charge distributions were studied and the results were interpreted with visuals. This analysis also provides drug candidate information about the compound with ligand-receptor binding modes through molecular docking studies.