A comparative DFT study of the interaction between Au-functionalized MoS2 and WSe2 monolayers and mercaptopyridine drugs: Applications to efficient drug delivery

• Published in: Computational and theoretical chemistry 2025-01, p.115078, Article 115078
• Main Authors: Qasse, Laith Yassen, Altalbawy, Farag M.A., Ballal, Suhas, Monsi, Mekha, Walia, Chakshu, Siva Prasad, G.V., saraswat, Shelesh krishna, Al-Hussainy, Ali Fawzi, Radi, Usama Kadem, Abd, Nasr Saadoun, Kadhim, Munther
• Format: Article
• Language: English
• Subjects: Adsorption; Au-MoS2; Au-WSe2; DFT; Mercaptopyridine
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2025.115078

[Display omitted] •The adsorption of mercaptopyridine drug with Au-MoS2 and Au-WSe2 monolayers were studied.•Au doping augments the adsorption performance of MoS2 and WSe2 systems.•Mercaptopyridine drugs are chemically adsorbed on Au-MoS2 and Au-WSe2 with large adsorption energies. Density functional theory approach is utilized to explore the adsorption of mercaptopyridine drugs on the Au-functionalized MoS2 and WSe2 nanosheets. The most stable position of Au atom is on the hollow site of MoS2 and WSe2 monolayers. Our results suggested that the adsorptions of mercaptopyridine drugs on the Au-functionalized MoS2 and WSe2 systems are more favorable than those on the non-functionalized systems. The band structure, recovery times and charge density difference analyses are applied to fully investigate the interaction mechanism. From the density of states calculations, we found that the adsorbing atoms interact with each other. Work functions are also calculated to scrutinize the sensitivity of nanomaterials towards drugs. The principal aim of this research is to develop a theoretical basis to describe the excellent capacity of Au-functionalized MoS2 and WSe2 nanosheets for use in drug delivery systems of mercaptopyridine molecules.