TY - EJOUR
AU - Solgi, Amir
AU - Ghiasi, Reza
AU - Baniyaghoob, Sahar
PY - 2024
DA - March
TI - PCM, ETS-NOCV, and CDA investigations of interactions of a Cycloplatinated Thiosemicarbazone as antiparasitic and antitumor agents with C20 nano-cage
T2 - International Journal of Nano Dimension (Int. J. Nano Dimens.)
VL - 14
L1 - https://oiccpress.com/international-journal-of-nano-dimension/article/pcm-ets-nocv-and-cda-investigations-of-interactions-of-a-cycloplatinated-thiosemicarbazone-as-antiparasitic-and-antitumor-agents-with-c20-nano-cage/
DO - 10.22034/ijnd.2023.1982969.2212
N2 - 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.
IS - 3
PB - OICC Press
KW - Extended Transition State-Natural Orbitals for Chemical Valence (ETS-NOCV), polarizable continuum model (PCM), Cycloplatinated thiosemicarbazones, C20 Molecule, Charge Decomposition Analysis (CDA), energy decomposition analysis (EDA) 
EN -