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

دوره 14، شماره 3، دی 2023، صفحه 219-226   

نوع مقاله: Reasearch Paper

شناسه دیجیتال (DOI): 10.22034/ijnd.2023.1982969.2212

نویسندگان

Amir Solgi¹؛ Reza Ghiasi^{* 2}؛ Sahar Baniyaghoob¹

¹Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran.

²Department of Chemistry, Faculty of science, East Tehran Branch, Islamic Azad University, Tehran, Iran.

چکیده

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.

کلیدواژه‌ها

Cycloplatinated Thiosemicarbazones؛ C20 Molecule؛ Charge Decomposition Analysis (CDA)؛ Energy Decomposition Analysis (EDA)؛ Extended Transition State-Natural Orbitals for Chemical Valence (ETS-NOCV)؛ Polarizable Continuum Model (PCM)

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