Characterization of the reactive conformations of protonated histamine through the reaction force analysis and the dual descriptor of chemical reactivity

A theoretical study of the conformational dependence of energy and electronic properties of neutral and protonated histamine tautomers was performed with the aim of modelling its interaction with an hypothetical receptor. Analysis of chemical potential, electrophilicity, dipole moment, at the global level, as well as the dual descriptor por chemical reactivity, at local level, indicate that the π tautomer presents the right conformation and reactivity behavior to interact with the receptor.