Abstract
Computational studies of pyrimidine derivatives' interaction with metal clusters (Ag/Au/Cu) in various solvents are presented. Cu cluster adsorption energies are highest, while Ag cluster adsorption energies are lowest. Because the change in enthalpy is negative, the adsorption processes are exothermic, which is advantageous for drug delivery applications. The electrophilicity index of all metal-drugs systems are higher than the drug's value of drug, indicating that the drugs have a tendency to become more electrophilic once metal clusters are added. The cluster's conductivity improved as the energy gaps decreases and the might be employed as a drug sensor. The solvation energies in solvents are greater negative indicating that the solvent medium is more stable. Evaluation of non-covalent interactions showed significant interactions between the molecules and clusters. Electron localization function (ELF) and average local ionization energy (ALIE) studies also confirm electron delocalization.