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

Document Type : Reasearch Paper

Authors

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.

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.

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Main Subjects

References

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International Journal of Nano Dimension
Volume 14, Issue 3
October 2023
Pages 219-226

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