Inhibition Success of a Virtually Created Molecule: Pseudoeriocitrin and Femtomolar Inhibition

Abstract

Pseudoeriocitrin is a molecule that does not exist in reality but was created _in silico_ by assuming the formation of oxygen radicals in eriocitrin and giving a different geometry. It gave femtomolar results during _in silico_ docking studies, being more successful than eriocitrin in inhibition. This study investigated what might be the reason for this ability of pseudoeriocitrin, an unusual molecule with superior inhibitory activity. In this study, 3D analysis of possible interactions was performed using the _in silico_ protein-ligand docking method. Although it is difficult to say anything definitive, the absence of hydrogen donors renders the pseudoeriocitrin structure highly toxic. This new molecule, which can inhibit various proteins at the femtomolar level, was predicted to be responsible for high binding ability due to its large planar structure and lots of oxygen radicals, which provide a number of hydrogen bonds with the atoms in the active site of the proteins. It is the first study to show the structure-activity relationship of pseudoeriocitrin via _in silico_ dockings. The results indicate that a large core structure, an abundance of oxygen atoms, planar coordinates, and femtomolar level inhibition are interrelated. The chemical properties that result in these new biological properties should be examined from various angles. Additionally, more research should be conducted on synthesizing non-radical pseudoeriocitrin.