Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage
The interaction between a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage using LC-wPBE functional was investigated at this study. This study was carried out in gas and solution phases. Effects of solvent on the interaction energy and dipole moment value...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-01-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715623000073 |
| _version_ | 1797799075163144192 |
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| author | Reza Ghiasi Alireza Valizadeh |
| author_facet | Reza Ghiasi Alireza Valizadeh |
| author_sort | Reza Ghiasi |
| collection | DOAJ |
| description | The interaction between a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage using LC-wPBE functional was investigated at this study. This study was carried out in gas and solution phases. Effects of solvent on the interaction energy and dipole moment values were analyzed at designed system. Extended transition state-natural orbitals for chemical valence (ETS-NOCV) along with energy decomposition analysis (EDA) illustrated deep insights into the interaction nature and strength. The charge decomposition analysis (CDA) was used for demonstrating of the fragment charge transfer between two fragments. The interaction between drug and B12N12 nanocage was strong, especially at polar solvents. |
| first_indexed | 2024-03-13T04:13:27Z |
| format | Article |
| id | doaj.art-542f310dd38541759ffcc880e6238285 |
| institution | Directory Open Access Journal |
| issn | 2211-7156 |
| language | English |
| last_indexed | 2024-03-13T04:13:27Z |
| publishDate | 2023-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj.art-542f310dd38541759ffcc880e62382852023-06-21T06:51:54ZengElsevierResults in Chemistry2211-71562023-01-015100768Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cageReza Ghiasi0Alireza Valizadeh1Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran; Corresponding author.Department of Medical Nanotechnology, School of Advanced Technologies in Medicine, Tehran University of Medical Sciences, IranThe interaction between a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage using LC-wPBE functional was investigated at this study. This study was carried out in gas and solution phases. Effects of solvent on the interaction energy and dipole moment values were analyzed at designed system. Extended transition state-natural orbitals for chemical valence (ETS-NOCV) along with energy decomposition analysis (EDA) illustrated deep insights into the interaction nature and strength. The charge decomposition analysis (CDA) was used for demonstrating of the fragment charge transfer between two fragments. The interaction between drug and B12N12 nanocage was strong, especially at polar solvents.http://www.sciencedirect.com/science/article/pii/S2211715623000073Cycloplatinated thiosemicarbazonesB12N12 nano-cagePolarizable continuum model (PCM)Energy decomposition analysis (EDA)Extended transition state-natural orbitals for chemical valence (ETS-NOCV)Charge decomposition analysis (CDA) |
| spellingShingle | Reza Ghiasi Alireza Valizadeh Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage Results in Chemistry Cycloplatinated thiosemicarbazones B12N12 nano-cage Polarizable continuum model (PCM) Energy decomposition analysis (EDA) Extended transition state-natural orbitals for chemical valence (ETS-NOCV) Charge decomposition analysis (CDA) |
| title | Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage |
| title_full | Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage |
| title_fullStr | Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage |
| title_full_unstemmed | Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage |
| title_short | Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage |
| title_sort | computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with b12n12 nano cage |
| topic | Cycloplatinated thiosemicarbazones B12N12 nano-cage Polarizable continuum model (PCM) Energy decomposition analysis (EDA) Extended transition state-natural orbitals for chemical valence (ETS-NOCV) Charge decomposition analysis (CDA) |
| url | http://www.sciencedirect.com/science/article/pii/S2211715623000073 |
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