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, more successful than eriocitrin in inhibition. This study investigated the reason for this ability of pseudoeriocitrin, an unusual molecule with superior inhibitory activity. This study performed a 3D analysis of possible interactions 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 such as the lowest _Ki_ value was 3,45 femtomolar, was predicted to be responsible for high binding ability due to its sizeable planar structure and lots of oxygen radicals, which provide many 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, abundant oxygen atoms, planar coordinates, and femtomolar level inhibition are interrelated. The chemical properties resulting from these new biological properties should be examined from various angles. Additionally, more research should be conducted on synthesizing non-radical pseudoeriocitrin.