Investigation of the Relationship between Electronic Structures and Bioactivities of Polypyridyl Ru(II) Complexes
Ruthenium (Ru)-based organometallic drugs have gained attention as chemotherapeutic and bioimaging agents due to their fewer side effects and excellent physical optical properties. Tuning the electronic structures of Ru complexes has been proven to increase the cytotoxicity of cancer cells and the l...
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MDPI AG
2023-06-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/13/5035 |
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| author | Zhiying Hou Yang Lu Bin Zhang A. F. M. Motiur Rahman Yufen Zhao Ning Xi Ning Wang Jinhui Wang |
| author_facet | Zhiying Hou Yang Lu Bin Zhang A. F. M. Motiur Rahman Yufen Zhao Ning Xi Ning Wang Jinhui Wang |
| author_sort | Zhiying Hou |
| collection | DOAJ |
| description | Ruthenium (Ru)-based organometallic drugs have gained attention as chemotherapeutic and bioimaging agents due to their fewer side effects and excellent physical optical properties. Tuning the electronic structures of Ru complexes has been proven to increase the cytotoxicity of cancer cells and the luminescent efficiency of the analytical probes. However, the relationship between electronic structures and bioactivities is still unclear due to the potential enhancement of both electron donor and acceptor properties. Thus, we investigated the relationship between the electronic structures of Ru(II) complexes and cytotoxicity by optimizing the electron-withdrawing (complex <b>1</b>), electron-neutral (complex <b>2</b>), and electron-donating (complex <b>3</b>) ligands through DFT calculations, bioactivities tests, and docking studies. Our results indicated that it was not sufficient to consider only either the effect of electron-withdrawing or electron-donating effects on biological activities instead of the total electronic effects. Furthermore, these complexes with electron-donating substituents (complex <b>3</b>) featured unique “off-on” luminescent emission phenomena caused by the various “HOMO-LUMO” distributions when they interacted with DNA, while complex with electron-withdrawing substituent showed an “always-on” signature. These findings offer valuable insight into the development of bifunctional chemotherapeutic agents along with bioimaging ability. |
| first_indexed | 2024-03-11T01:33:50Z |
| format | Article |
| id | doaj.art-0c24ab91487940f499980c781f367712 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T01:33:50Z |
| publishDate | 2023-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-0c24ab91487940f499980c781f3677122023-11-18T17:07:13ZengMDPI AGMolecules1420-30492023-06-012813503510.3390/molecules28135035Investigation of the Relationship between Electronic Structures and Bioactivities of Polypyridyl Ru(II) ComplexesZhiying Hou0Yang Lu1Bin Zhang2A. F. M. Motiur Rahman3Yufen Zhao4Ning Xi5Ning Wang6Jinhui Wang7Institute of Drug Discovery Technology (IDDT), Ningbo University, Ningbo 315211, ChinaInstitute of Drug Discovery Technology (IDDT), Ningbo University, Ningbo 315211, ChinaLi Dak Sum Yip Yio Chin Kenneth Li Marine Biopharmaceutical Research Center, Department of Marine Pharmacy, College of Food and Pharmaceutical Sciences, Ningbo University, Ningbo 315800, ChinaDepartment of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi ArabiaInstitute of Drug Discovery Technology (IDDT), Ningbo University, Ningbo 315211, ChinaInstitute of Drug Discovery Technology (IDDT), Ningbo University, Ningbo 315211, ChinaInstitute of Drug Discovery Technology (IDDT), Ningbo University, Ningbo 315211, ChinaInstitute of Drug Discovery Technology (IDDT), Ningbo University, Ningbo 315211, ChinaRuthenium (Ru)-based organometallic drugs have gained attention as chemotherapeutic and bioimaging agents due to their fewer side effects and excellent physical optical properties. Tuning the electronic structures of Ru complexes has been proven to increase the cytotoxicity of cancer cells and the luminescent efficiency of the analytical probes. However, the relationship between electronic structures and bioactivities is still unclear due to the potential enhancement of both electron donor and acceptor properties. Thus, we investigated the relationship between the electronic structures of Ru(II) complexes and cytotoxicity by optimizing the electron-withdrawing (complex <b>1</b>), electron-neutral (complex <b>2</b>), and electron-donating (complex <b>3</b>) ligands through DFT calculations, bioactivities tests, and docking studies. Our results indicated that it was not sufficient to consider only either the effect of electron-withdrawing or electron-donating effects on biological activities instead of the total electronic effects. Furthermore, these complexes with electron-donating substituents (complex <b>3</b>) featured unique “off-on” luminescent emission phenomena caused by the various “HOMO-LUMO” distributions when they interacted with DNA, while complex with electron-withdrawing substituent showed an “always-on” signature. These findings offer valuable insight into the development of bifunctional chemotherapeutic agents along with bioimaging ability.https://www.mdpi.com/1420-3049/28/13/5035ruthenium complexphenanthrolineelectronic structurecytotoxicitybioimagingoff-on |
| spellingShingle | Zhiying Hou Yang Lu Bin Zhang A. F. M. Motiur Rahman Yufen Zhao Ning Xi Ning Wang Jinhui Wang Investigation of the Relationship between Electronic Structures and Bioactivities of Polypyridyl Ru(II) Complexes Molecules ruthenium complex phenanthroline electronic structure cytotoxicity bioimaging off-on |
| title | Investigation of the Relationship between Electronic Structures and Bioactivities of Polypyridyl Ru(II) Complexes |
| title_full | Investigation of the Relationship between Electronic Structures and Bioactivities of Polypyridyl Ru(II) Complexes |
| title_fullStr | Investigation of the Relationship between Electronic Structures and Bioactivities of Polypyridyl Ru(II) Complexes |
| title_full_unstemmed | Investigation of the Relationship between Electronic Structures and Bioactivities of Polypyridyl Ru(II) Complexes |
| title_short | Investigation of the Relationship between Electronic Structures and Bioactivities of Polypyridyl Ru(II) Complexes |
| title_sort | investigation of the relationship between electronic structures and bioactivities of polypyridyl ru ii complexes |
| topic | ruthenium complex phenanthroline electronic structure cytotoxicity bioimaging off-on |
| url | https://www.mdpi.com/1420-3049/28/13/5035 |
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