Surface enhanced Raman spectra (SERS) and computational study of gemcitabine drug adsorption on to Au/Ag clusters with different complexes: Adsorption behavior and solvent effect (IEFPCM) – Anticancer agent

Abstract

The present study pertains to the theoretical understanding of the adsorption mechanisms and energetics of interaction between the anticancer drug Gemcitabine (GEM) and nano-clusters (Au, Ag). The quantum mechanics calculations were conducted using the B3LYP level along with the LANL2DZ basis set to investigate GEM adsorption on Au and Ag cluster surfaces with surface-enhanced Raman scattering (SERS) technique. Nano metal clusters (nmCs) of the adsorbed GEM molecule have been studied with respect to their electronic, chemical, and UV–vis spectral properties. The contour of molecular electrostatic potential (MEP) and HOMO-LUMO bandgap energy analysis has been used to identify the molecule’s active site using the same level of theory. An electron localized function (ELF) and localized orbital locator (LOL) calculations were used to detect electron density at bonding and anti-bonding sites. A non-covalent interaction (NCI) analysis reveals weak Van der Waals interactions, hydrogen bonds, and repulsive steric interactions in GEM complexes with nmCs(Au/Ag). The study provided key information on designing a molecular structure with a good pharmacological profile by calculating bioactivity and drug similarity parameters for the title compound. Clustering of GEM with nmCs enhanced the therapeutic properties and nmC acts as a drug carrier of GEM.