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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
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Authors Affiliations
  1. 1. College of Pharmacy, University of the Punjab, Lahore, Pakistan
  2. 2. Department of Pharmaceutical Biotechnology, Faculty of Pharmacy, Isfahan University of Medical Sciences, Isfahan, Iran
  3. 3. Central Laboratory of Kavian Petrochemical Company, Pars Special Zone, Asalouyeh, Iran
  4. 4. Scientific Research Center, Al-Ayen University, Thi-Qar, Iraq
  5. 5. Department of Dentistry, Kut University College, Wasit, Kut, 52001, Iraq
  6. 6. College of Technical Engineering, The Islamic University, Najaf, Iraq
  7. 7. Department of Pharmacy, Osol Aldeen University College, Baghdad, Iraq
  8. 8. Department of Health and Rehabilitation Sciences, College of Applied Medical Sciences, Prince Sattam bin Abdulaziz University, Al Kharj, Saudi Arabia
  9. 9. Department of Physical Therapy, Kasr Al-Aini Hospital, Cairo University, Giza, Egypt
  10. 10. Department of Agriculture, Jouybar Branch, Islamic Azad University, Jouybar, Iran
  11. 11. College of Science, University of Shanghai for Science and Technology, Shanghai, China

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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