Influence of Non-Covalent Interactions on the Binding Strength of Lamivudine with Molybdenum Disulfide in Multilayer and Monolayer Hybrid Structures

Abstract

A layered compound of molybdenum disulfide with cationic molecules of the medication lamivudine (Lam) is prepared by the monolayer dispersion method. The structure of this compound is determined by modeling the powder XRD pattern using the supercell method followed by a quantum chemical optimization of the obtained structural model using the electron density functional method. The AIM (Atoms in Molecules) topological analysis of the calculated electron density distribution reveals interatomic bonding interactions between Lam and MoS₂ monolayers. The energies of these interactions are estimated. It is shown that the interaction is mainly due to the NH⋯S hydrogen bonds between Lam and the sulfide layer and that these bonds determine the position of molecules in the MoS₂ interlayer The features of bonding between Lam and the surface of MoS₂ monolayer particles are determined using a computational model of exfoliated compound.