OICC Press International Journal of Nano Dimension 2228-5059 14 3 (July 2023) 2024 03 03 PCM, ETS-NOCV, and CDA investigations of interactions of a Cycloplatinated Thiosemicarbazone as antiparasitic and antitumor agents with C20 nano-cage 10.22034/ijnd.2023.1982969.2212 EN Amir Solgi Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran. 0000-0001-0000-0002 Reza Ghiasi Department of Chemistry, Faculty of science, East Tehran Branch, Islamic Azad University, Tehran, Iran. 0000-0002-1200-6376 Sahar Baniyaghoob Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran. 0000-0000-0000-0001 Journal Article 2024 03 03 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.