10.22034/ijnd.2023.1982969.2212

PCM, ETS-NOCV, and CDA investigations of interactions of a Cycloplatinated Thiosemicarbazone as antiparasitic and antitumor agents with C20 nano-cage

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  • Amir Solgi1,
  • Reza Ghiasi*2,
  • Sahar Baniyaghoob1,
  1. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran.
  2. Department of Chemistry, Faculty of science, East Tehran Branch, Islamic Azad University, Tehran, Iran.
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Published in Issue 2024-03-03

How to Cite

Solgi, A., Ghiasi, R., & Baniyaghoob, S. (2024). PCM, ETS-NOCV, and CDA investigations of interactions of a Cycloplatinated Thiosemicarbazone as antiparasitic and antitumor agents with C20 nano-cage. International Journal of Nano Dimension, 14(3 (July 2023). https://doi.org/10.22034/ijnd.2023.1982969.2212
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Abstract

In this work, we reported a computational investigation on the interaction between a cycloplatinated thiosemicarbazone (CT) as antiparasitic and antitumor agents with C20 molecule. The solvent impacts were considered by the SCRF based on PCM. The relationships of solvation energies, interaction energy, dipole moment, and N-H stretching frequencies (n(NH)) values with modified-Buckingham function were illustrated. ETS-NOCV, CDA, and EDA results provided valuable understanding into the interaction between two fragments.

Keywords

  • C20 Molecule,
  • Charge Decomposition Analysis (CDA),
  • Cycloplatinated thiosemicarbazones,
  • energy decomposition analysis (EDA),
  • Extended Transition State-Natural Orbitals for Chemical Valence (ETS-NOCV),
  • polarizable continuum model (PCM)
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