Computational innovation of in situ metallic elements with zirconia as a novel possible carrier for chemotherapeutic medication

Ali Abdullah Issa; Hiba H Ibraheem; Doaa S El-Sayed

doi:10.1007/s00894-023-05815-x

Computational innovation of in situ metallic elements with zirconia as a novel possible carrier for chemotherapeutic medication

J Mol Model. 2023 Dec 27;30(1):14. doi: 10.1007/s00894-023-05815-x.

Authors

Ali Abdullah Issa¹, Hiba H Ibraheem¹, Doaa S El-Sayed²

Affiliations

¹ Department of Applied Sciences, University of Technology, Baghdad, Iraq.
² Chemistry Department, Faculty of Science, Alexandria University, Baghdad Street, Moharam Bey, P.O. Box 21511, Alexandria, Egypt. doaa.saeed@alexu.edu.eg.

PMID: 38148383
DOI: 10.1007/s00894-023-05815-x

Abstract

Context: Electronic sustainable behavior on the material surface and in situ metal configuration were accompted with some metal atoms like Li, Na, and K elements. Metal-doped ZrO₂ crystal exported modified characteristics related to electronic conduction and exhibited some dynamic modification around the surface of the metal oxide. Computational perturbations were considered to discuss the modification behavior in addition to the studied Li, Na, and K metals. Optimization of the three doping systems was achieved followed by generating DOS and electronic band structure maps. A dynamic simulation was performed with temperature over 2000 k: the presence of the metal on the surface and prediction of its ZrO₂ inclusion leading to access adsorption behavior, besides generating predictive designed models described the adsorption affinity on the solid-state surface. It cannot be neglected the importance of various metals as a main role in chemotherapy. Molecular docking investigation was considered to predict the binding behavior of the studied metal ZrO₂ carrier system as an anticancer agent. Also, docking affinity was helpful in comparing the active sites binding for the studied metals, resulting in a notable binding affinity for both Li- and Na-zirconia incorporation.

Methods: The program PWSCF, which is a component of the quantum ESPRESSO suite for quantum simulation of materials, was used to construct geometric systems. The generalized gradient approximation in the Perdew-Burke-Ernzerhof (GGA/PBE) function with D3 correction (Becke-Jonson damping) was applied to the exchange-correlation energy. As the last step in the DFT postulation and design, adsorption locator annealing was carried out on the convergent models using the Materials Studio simulation package. The main roles played by metal atoms are in protein binding and the suppression of bio-active regions. For the docking process, the protein was produced using AutoDock 4.2 and Discovery Studio software in accordance with the usual methodology. Chimera and Discovery Studio were used to examine the docking data that was processed after generating specific grid box dimensions for 7BTN.

Keywords: Adsorption behavior; Chemotherapy; Dynamic simulation; Zirconium oxide.