Bilayer MSe2 and MS2 (M = Mo, W) as a novel drug delivery system for β-lapachone anticancer drug: Quantum chemical study

Transition metal dichalcogenides (TMDCs) considers a promising route in the biomedical applications to deliver drugs. The mechanism of this study is utilized the Bilayer (BL) MSe2 and MS2 to delivery beta-lapachone (beta-lap) anticancer drug by putting this molecule up on the slabs. Density Functional Theory (DFT) method is applied in the Quantum espresso package to compute various electronic properties. Results demonstrated that the pristine BL MSe2 and MS2 have a semiconductor behavior with indirect electronic band gaps. The complex structures (MSe2/beta-lap and MS2/beta-lap) have different electronic properties. So, there is a very small electronic band gap with direct transition at the K point for MSe2/beta-lap structure and at K-F region for WSe2/beta-lap structure. For MoS2/beta-lap and WS2/beta-lap structures, the electronic band gap also reduced with indirect transition. For the stability of the complex structures, our finding revealed that all these structures became more stable and lower reactive with this anticancer drug due to the total energy is increased compared to the pristine cases. The chemical hardness of the complex structures is a small, which led to the smaller excitation energy required to transfer electrons. Moreover, they have higher ability to transfer electrons. There are smaller separation distance between the valence and conduction bands due to these complex structures have smaller value of the chemical softness. There are strong interaction between BL (MSe2 and MS2) and beta-lap anticancer drug because of they have larger (absolute value) of the chemical potential and lower value of electrophilicity. Then, these results stimulate and encourage the experimental researchers to design these new complex structures to deliver beta-lap anticancer drug.