Isfahan University of Medical Sciences

Science Communicator Platform

Stay connected! Follow us on X network (Twitter):
Share By
Quantum Chemical Study the Interaction Between Thiotepa Drug and Silicon Doped Graphdiyne Publisher



Shahali A1, 2 ; Farahmand M3 ; Hussein HA4 ; Kadhim MM5, 6, 7 ; Abdelbasset WK8, 9 ; Ebadi AG10 ; Wu L11
Authors

Source: Computational and Theoretical Chemistry Published:2022


Abstract

By using the calculation of the first principles, we examined the electronic features of pristine graphdiyne nanosheet (GDY) and Si-doped graphdiyne (SiGDY). Moreover, the adsorption of thiotepa (TPA) drug at both GDY and SiGDY sheet surfaces by energy of adsorption, charge transfer (CT), and change electrical conductivity have been investigated. It is proved, the inclination of pristine GDY to TPA drug is insignificant. In addition, the bandwidth energy has changed only about 7.85%, after adsorbing TPA on the GDY surface. Whereas, in the gaseous and aqueous phase, the energy value of TPA adsorption on the SiGDY has been determined about −18.75 and −49.39 kcal/mol, respectively. The solvation energy value exhibits the solubility of the recommended medicines in water phase. Also, the prerequisite for adsorption of the TPA with appropriate binding energies is a noticeable charge transfer between the TPA and SiGDY sheet, which delivers silicon with a considerable positive charge. Further, SiGDY is an electronic sensor for TPA detection unlike pristine GDY, because the electrical conductivity of SiGDY has been increased by about 20.62% after TPA adsorption. © 2022 Elsevier B.V.