Descriptors of Intermolecular Interaction of π-Conjugated Nitrogen-Containing Heterocycles with Amino Acid Residues of Polypeptides

Abstract

A method for the evaluation of intermolecular interactions between drug molecules and biomolecule fragments is proposed based on binding energy as a descriptor that quantitatively characterizes the affinity of potentially active molecules. A fragment-to-fragment approach was proposed to calculate the binding energy. This approach served as the next stage of substrate interaction modeling with biological targets after the molecular docking method. Quantum-chemical modeling was performed within the framework of the non-empirical DFT method. The approach can be recommended for preliminary affinity assessment at the molecular design stage of new biologically active heterocyclic compounds.