Insights on adsorption properties of a DNA base, guanine on nano metal cages (Ag24/Au24/Cu24): DFT, SERS, NCI and solvent effects

Abstract

A detailed theoretical study was implemented on 2-amino-1,7-dihydropurin-6-one's (ADO). Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) simulations were accomplished to explain the adsorption performance of the ADO drug molecule on metal nanocages. Adsorption energy og ADO was calculated to be -53.90, -50.67 and -63.56 kcal/mol for Ag, Au and Cu cages, respectively. ADO interacts with Ag/Cu through the N5, N4 and N6 atoms with a perpendicular orientation and Au-ADO, the interaction is through O, N3H13 and NH2 groups with a perpendicular orientation. Reactivity computations were used to find the electron density in NMC-containing ADO complexes. The intermolecular interaction forces were found by the establishment of numerous bond critical point, monitored by ring critical points at the midpoint of interaction state. The ADO molecule will also be examined as part of the computational study to ascertain its bioactivity and docking studies. We can get accurate estimates of the atomic contact energies for drug delivery using the docking process.