Study of expanded application of molecular docking on virtual screening

Abstract

Molecular docking is a method that mimics the interactions between small ligand and its biomacromolecule receptor. The interactions between ligand and receptor are the process of molecules recognition, which include several intermolecular interactions, like hydrogen bond actions, electrostatic reactions and so on. Molecular docking can predict the binding affinity and mode of action through computational calculation so that could be used for virtual screening of drug. Its application, however, is limited on the virtual screening that is based on that the interaction between small ligand and target protein receptor is covalent bonding action. The present research took the study of interactions between Keap1 protein and Michael reaction acceptor molecules as an example to explore possibility of application of molecular docking on investigating the space matching and energy matching between small ligand and active package of protein receptor. Our results demonstrated that molecular docking could also be used for the rapid investigation of matching status between ligand and active package of protein receptor based on the calculation and analysis of action degree and mode of intermolecules, which will provide a basis for virtual screening dependent on that the action mode is covalent binding action between ligand and active package of target protein receptor. Our finding expands the field of application of the molecular docking for virtual screening.