Theoretical study of zeatin - A plant hormone and potential drug for neural diseases - On the basis of DFT, MP2 and target docking

► Zeatin, a natural cytokinin of adenine type, is investigated computationally. ► Binding of trans-zeatin to MtN13 protein involves hydrogen bonds and stacking forces. ► DFT-D2 dispersion corrections are helpful in reproducing all the interaction details. ► Blind docking confirms importance of particular bonding interactions.