QM, Fukui function, molecular docking, molecular dynamics investigation on Human Estrogen Receptor (HER) with Clioquinol

Abstract

Clioquinol is an antifungal medication that is used to treat skin diseases such as dermatitis, foot inflammation, sports itch, and ringworm The electron localization and delocalization indices in position space are further quantum chemical instruments that are commonly utilized to understand complex chemical bonding conditions in molecules and solids. LOL is carried out and it's the three-dimensional function of kinetic energy density, and its interpretation is based on the fact that is small in the bonding region. Fukui functions are chemical descriptors that can be used to explain how systems react to electron movement. Molecular docking determines the ligand binding affinity with protein receptors by utilizing the atomic-level coordination processes of molecular interactions that occur between them. A docking study was carried out for Human Estrogen Receptors with the ligand Cloquinol. Through the properties of the molecules, the ligand behavior is analyzed by using Molecular Dynamics. Absorption, Distribution, Metabolism, Excretion, and Toxicity of chemicals a crucial components in the discovery and development of novel medications. A good drug candidate should exhibit the right therapeutic dose, ADMET properties, and adequate efficacy against the therapeutic target.