Theoretical Study of Non-Bonded Interaction between Anticancer Drug Fludara and (2S,3R,4S,5S)-2-(Hydroxymethyl)-3,5-dimethyloxolane-3,4-diol: A DFT Study

Abstract

In this research, the density functional theory (DFT) calculations were carried out for investigation non-bonded interaction between the anticancer drug Fludarabine (Fludara) with sugar molecule (2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyloxolane-3,4-diol (OXO) by using B3LYP/6-311+G* level of theory in the solvent water. The electronic spectra of the Fludara drug and Fludara/OXO complex in solvent water were calculated by time dependent density functional theory (TD-DFT) for the study of intermolecular interaction effect. The non-bonded interaction effects of the Fludara drug with OXO on the electronic properties, natural charges and chemical shift tensors have been also detected. The results display the change in title parameters after interaction process. According to the natural bond orbital (NBO) results, the Fludara molecule and OXO play as both electron donor and acceptor at the Fludara/OXO complex. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules drug and OXO.