A density functional theory study on the potential application of Ni and Co doped ZnO nanosheets as a carrier for ciclopirox anticancer drug.

The Ni and Co doping effect on the ciclopirox (CPX) drug delivery performance of a ZnO nanosheet (ZnO-NS) was investigated theoretically. Doping Ni and Co metals into the ZnO-NS increased the adsorption energy of CPX from -7.9 to -27.4 and -31.7 kcal/mol, respectively. The CPX adsorption reduced the ZnO-NS gap (Eg) from 3.81 to 3.46 eV, while the CPX adsorption reduced the Eg of the Ni- and Co-doped ZnO-NS from 2.74 and 2.68 eV to 1.87 and 1.71 eV, respectively. The CPX adsorption performance increased after doping process. A drug release mechanism was introduced in cancerous tissues based on the PH. .

Exploring the role of 2D-C2N monolayers in potassium ion batteries.

CONTEXT: In recent years, undivided attention has been given to the unique properties of layered nitrogenated holey graphene (C2N) monolayers (C2NMLs), which have widespread applications (e.g., in catalysis and metal-ion batteries). Nevertheless, the scarcity and impurity of C2NMLs in experiments and the ineffective technique of adsorbing a single atom on the surface of C2NMLs have significantly limited their investigation and thus their development. Within this research study, we proposed a novel model, i.e., atom pair adsorption, to inspect the potential use of a C2NML anode material for KIBs through first-principles (DFT) computations. The maximum theoretical capacity of K ions reached 2397 mA h g-1, which was greater in contrast with that of graphite. The results of Bader charge analysis and charge density difference revealed the creation of channels between K atoms and the C2NML for electron transport, which increased the interactions between them. The fast process of charge and discharge in the battery was due to the metallicity of the complex of C2NML/K ions and because the diffusion barrier of K ions on the C2NML was low. Moreover, the C2NML has the advantages of great cycling stability and low open-circuit voltage (approximately 0.423 V). The current work can provide useful insights into the design of energy storage materials with high efficiency. METHODS: In this research, we used B3LYP-D3 functional and 6-31 + G* basis with GAMESS program to calculate adsorption energy, open-circuit voltage, and maximum theoretical capacity of K ions on the C2NML.

Theoretical Sensing Performance for Detection of Cyclophosphamide Drug by Using Aluminum Carbide (C3Al) Monolayer: a DFT Study.

Because nanomaterials are highly reactive and electronically sensitive towards a variety of drug molecules, they are thought of as efficient drug sensors. In the present research study, an aluminum carbide (C3Al) monolayer is employed and its interaction is examined with cyclophosphamide (CP) by performing DFT computations. The C3Al monolayer is highly reactive and sensitive towards CP according to the computations. CP interacts with the C3Al monolayer with the adsorption energy of -31.39 kcal/mol. A considerable charge transfer (CT) indicates an enhancement in the conductivity. Also, the charge density is explained based on the electron density differences (EDD). The decrease in CP/C3Al energy gap (Eg) by approximately 52.91% is due to the remarkable effect of adsorption on the LUMO and the HOMO levels. Therefore, due to the decrease in Eg which can generate an electrical signal, the electrical conductivity is considerably increased. These results suggest that the C3Al monolayer can be employed as a proper electronic drug sensor for CP. Also, the recovery time for the desorption process of CP form the surface of C3Al is 351 s at 598 K.

A molecular modeling on the potential application of beryllium oxide nanotube for delivery of hydroxyurea anticancer drug.

Within this work, we scrutinized the use of BeO nanotube (BeONT) as a nanocarrier for the anticancer drug hydroxyurea (HU) through density functional theory (DFT) calculations. We utilized the functional ꞷB97XD and the basis set 6-31G**. Based on a detailed surface analysis, HU was adsorbed on the surface of the nanotube through 4 different orientations. Also, no vibrational spectra exhibited imaginary frequencies, showing the minimum energy of the relaxed structures. The maximum adsorption energy and the minimum adsorption energy are in strong physical adsorption. The BeONT exhibited p-type semiconducting characteristics in all orientations since it received electronic charge from HU. The results demonstrate the possibility of using the BeONT as a promising carrier for HU drugs.