TY - JOUR
T1 - Quantum chemical study the interaction between thiotepa drug and silicon doped graphdiyne
AU - Shahali, Ali
AU - Farahmand, Mehdi
AU - Hussein, Hussein Ali
AU - Kadhim, Mustafa M.
AU - Abdelbasset, Walid Kamal
AU - Ebadi, Abdol Ghafar
AU - Wu, Liang
N1 - Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2022/3
Y1 - 2022/3
N2 - 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.
AB - 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.
KW - Charge transfer
KW - Graphdiyne
KW - Solvent medium and Electronic sensor
KW - Thiotepa
UR - http://www.scopus.com/inward/record.url?scp=85124084909&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2022.113612
DO - 10.1016/j.comptc.2022.113612
M3 - Article
AN - SCOPUS:85124084909
SN - 2210-271X
VL - 1209
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
M1 - 113612
ER -