التفاصيل البيبلوغرافية
| العنوان: |
PCM, ETS-NOCV, and CDA investigations of interactions of a Cycloplatinated Thiosemicarbazone as antiparasitic and antitumor agents with C20 nano-cage. |
| المؤلفون: |
Solgi, Amir, Ghiasi, Reza, Baniyaghoob, Sahar |
| المصدر: |
International Journal of Nano Dimension; Summer2023, Vol. 14 Issue 3, p219-226, 8p |
| مصطلحات موضوعية: |
ANTINEOPLASTIC agents, ANTIPARASITIC agents, THIOSEMICARBAZONES, DIPOLE moments, INVESTIGATION reports, SOLVATION |
| مستخلص: |
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 (ν(NH)) values with modified-Buckingham function were illustrated. ETS-NOCV, CDA, and EDA results provided valuable understanding into the interaction between two fragments. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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