Quantum Chemical Study the Interaction Between Thiotepa Drug and Silicon Doped Graphdiyne

Quantum Chemical Study the Interaction Between Thiotepa Drug and Silicon Doped Graphdiyne Publisher

Shahali A^{1, 2} ; Farahmand M³ ; Hussein HA⁴ ; Kadhim MM^{5, 6, 7} ; Abdelbasset WK^{8, 9} ; Ebadi AG¹⁰ ; Wu L¹¹

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.

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Amirhossein Fathi (1)

Style	Citing Format
MLA	Shahali A, et al.. "Quantum Chemical Study the Interaction Between Thiotepa Drug and Silicon Doped Graphdiyne." Computational and Theoretical Chemistry, vol. 1209, no. , 2022, pp. -.
APA	Shahali A, Farahmand M, Hussein HA, Kadhim MM, Abdelbasset WK, Ebadi AG, Wu L (2022). Quantum Chemical Study the Interaction Between Thiotepa Drug and Silicon Doped Graphdiyne. Computational and Theoretical Chemistry, 1209(), -.
Chicago	Shahali A, Farahmand M, Hussein HA, Kadhim MM, Abdelbasset WK, Ebadi AG, Wu L. "Quantum Chemical Study the Interaction Between Thiotepa Drug and Silicon Doped Graphdiyne." Computational and Theoretical Chemistry 1209, no. (2022): -.
Harvard	Shahali A et al. (2022) 'Quantum Chemical Study the Interaction Between Thiotepa Drug and Silicon Doped Graphdiyne', Computational and Theoretical Chemistry, 1209(), pp. -.
Vancouver	Shahali A, Farahmand M, Hussein HA, Kadhim MM, Abdelbasset WK, Ebadi AG, et al.. Quantum Chemical Study the Interaction Between Thiotepa Drug and Silicon Doped Graphdiyne. Computational and Theoretical Chemistry. 2022;1209():-.
BibTex	@article{ author = {Shahali A and Farahmand M and Hussein HA and Kadhim MM and Abdelbasset WK and Ebadi AG and Wu L}, title = {Quantum Chemical Study the Interaction Between Thiotepa Drug and Silicon Doped Graphdiyne}, journal = {Computational and Theoretical Chemistry}, volume = {1209}, number = {}, pages = {-}, year = {2022} }
RIS	TY - JOUR AU - Shahali A AU - Farahmand M AU - Hussein HA AU - Kadhim MM AU - Abdelbasset WK AU - Ebadi AG AU - Wu L TI - Quantum Chemical Study the Interaction Between Thiotepa Drug and Silicon Doped Graphdiyne JO - Computational and Theoretical Chemistry VL - 1209 IS - SP - EP - PY - 2022 ER -

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