2nd Edition of Pharma R&D and Drug Discovery World Conference 2026

Abstract

This presentation highlights a computational study on the potential of two-dimensional tungsten ditelluride (WTeâ‚‚) monolayers as nanocarriers for targeted anticancer drug delivery. Using first-principles density functional theory (DFT), we explored the interaction of WTeâ‚‚ with four widely used anticancer drugs: Carmustine (CMT), Lomustine (LOMU), Nitrosourea (NU), and Cisplatin (CP).

The results of our investigation demonstrate that WTeâ‚‚ can stably and spontaneously adsorb these drug molecules, with the adsorption process being energetically favorable. Among the studied drugs, CMT and CP exhibited the strongest binding affinity with adsorption energies ranging from –0.0837 eV to –1.2540 eV. Structural optimization revealed that parallel adsorption configurations were more stable compared to other orientations, ensuring strong contact between the drug molecules and the nanosheet surface. Importantly, drug adsorption significantly reduced the band gap of WTeâ‚‚ without eliminating its semiconducting nature, thereby preserving the material’s electronic characteristics essential for biomedical applications.

To assess biological stability, we further evaluated the solvation energies of drug–WTeâ‚‚ complexes in aqueous media using the SM12 solvation model with water as the solvent. The results confirmed that these complexes remain stable under physiological conditions, strengthening the case for WTeâ‚‚ as a reliable nanocarrier. In addition, glycine, a simple amino acid, was employed as a model biomolecule to simulate drug–protein-like interactions and to conceptually study pH-responsive release mechanisms. This provided further insight into how WTeâ‚‚ might behave in realistic biological environments where protein surfaces and pH conditions play critical roles in drug transport and delivery.

The outcomes of this study underline the dual promise of WTeâ‚‚ nanosheets: (i) as stable carriers capable of loading and releasing anticancer drugs efficiently, and (ii) as biocompatible materials that maintain favorable electronic and structural properties in aqueous biological contexts. By establishing the binding strengths, solubility, and release mechanisms of drugs on WTeâ‚‚, this research provides a theoretical foundation for future experimental investigations and clinical translations of WTeâ‚‚-based nanomedicine.

Overall, this work contributes to the growing field of nanomaterial-assisted cancer therapy and offers valuable insights into how 2D materials such as WTeâ‚‚ could enhance drug delivery efficiency, improve therapeutic targeting, and potentially minimize side effects in cancer treatment.