Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches
2-Guanidinobenzimidazole (BIG) and Imidiazole (I) ligands were utilized to synthesize Cu(II), VO(II), Ag(I), and Pd(II) as mixed ligand complexes. All studied molecules were characterized through various spectral, analytical and computational studies to find out their chemical structure. TGA was app...
Saved in:
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis Group
2024-12-01
|
| Series: | Journal of Taibah University for Science |
| Subjects: | |
| Online Access: | https://www.tandfonline.com/doi/10.1080/16583655.2024.2350087 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1846118687112691712 |
|---|---|
| author | Faizah S. Aljohani Tarek El-Dabea Rafat M. El-Khatib Aly Abdou Seraj Alzahrani Ibrahim Omar Barnawi Mahmoud Abd El Aleem Ali Ali El-Remaily Ahmed M. Abu-Dief |
| author_facet | Faizah S. Aljohani Tarek El-Dabea Rafat M. El-Khatib Aly Abdou Seraj Alzahrani Ibrahim Omar Barnawi Mahmoud Abd El Aleem Ali Ali El-Remaily Ahmed M. Abu-Dief |
| author_sort | Faizah S. Aljohani |
| collection | DOAJ |
| description | 2-Guanidinobenzimidazole (BIG) and Imidiazole (I) ligands were utilized to synthesize Cu(II), VO(II), Ag(I), and Pd(II) as mixed ligand complexes. All studied molecules were characterized through various spectral, analytical and computational studies to find out their chemical structure. TGA was applied to identify the occurrence of H2O molecules besides the mono-nuclear property of isolated complexes. These complexes were proved through DFT study to confirm the coordinating site that was proposed and displays the optimal three-dimensional structures of the studied compounds. The binding affinity of the tested complexes with CT-DNA has been tested through agarose gel, electronic spectroscopy and viscosity measurements. Furthermore, the studied molecules might bind to CT-DNA electrostatically through exterior contact, replacement, intercalation and groove surface binding with good affinity. In-vitro anti-bacterial, anti-fungi, cytotoxic and antioxidant activities are performed for all studied compounds. MOE-docking simulation results indicate promising inhibitory features of BIGIPd complexes, in agreement with in-vitro results. |
| format | Article |
| id | doaj-art-53b63a54838748ab9e4e34ea04c3a13b |
| institution | Kabale University |
| issn | 1658-3655 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Journal of Taibah University for Science |
| spelling | doaj-art-53b63a54838748ab9e4e34ea04c3a13b2024-12-17T11:38:48ZengTaylor & Francis GroupJournal of Taibah University for Science1658-36552024-12-0118110.1080/16583655.2024.2350087Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approachesFaizah S. Aljohani0Tarek El-Dabea1Rafat M. El-Khatib2Aly Abdou3Seraj Alzahrani4Ibrahim Omar Barnawi5Mahmoud Abd El Aleem Ali Ali El-Remaily6Ahmed M. Abu-Dief7Chemistry Department, College of Science, Taibah University, Madinah, Saudi ArabiaChemistry Department, Faculty of Science, King Salman International University, Ras Sudr, EgyptDepartment of Chemistry, Faculty of Science, Sohag University, Sohag, EgyptDepartment of Chemistry, Faculty of Science, Sohag University, Sohag, EgyptChemistry Department, College of Science, Taibah University, Madinah, Saudi ArabiaDepartment of Biological Sciences, Faculty of Science, Taibah University, Al-Madinah, Saudi ArabiaDepartment of Chemistry, Faculty of Science, Sohag University, Sohag, EgyptChemistry Department, College of Science, Taibah University, Madinah, Saudi Arabia2-Guanidinobenzimidazole (BIG) and Imidiazole (I) ligands were utilized to synthesize Cu(II), VO(II), Ag(I), and Pd(II) as mixed ligand complexes. All studied molecules were characterized through various spectral, analytical and computational studies to find out their chemical structure. TGA was applied to identify the occurrence of H2O molecules besides the mono-nuclear property of isolated complexes. These complexes were proved through DFT study to confirm the coordinating site that was proposed and displays the optimal three-dimensional structures of the studied compounds. The binding affinity of the tested complexes with CT-DNA has been tested through agarose gel, electronic spectroscopy and viscosity measurements. Furthermore, the studied molecules might bind to CT-DNA electrostatically through exterior contact, replacement, intercalation and groove surface binding with good affinity. In-vitro anti-bacterial, anti-fungi, cytotoxic and antioxidant activities are performed for all studied compounds. MOE-docking simulation results indicate promising inhibitory features of BIGIPd complexes, in agreement with in-vitro results.https://www.tandfonline.com/doi/10.1080/16583655.2024.2350087Mixed complexesligand exchangeDFT and MOE-docking approachesDNA bindingbiomedical applications |
| spellingShingle | Faizah S. Aljohani Tarek El-Dabea Rafat M. El-Khatib Aly Abdou Seraj Alzahrani Ibrahim Omar Barnawi Mahmoud Abd El Aleem Ali Ali El-Remaily Ahmed M. Abu-Dief Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches Journal of Taibah University for Science Mixed complexes ligand exchange DFT and MOE-docking approaches DNA binding biomedical applications |
| title | Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches |
| title_full | Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches |
| title_fullStr | Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches |
| title_full_unstemmed | Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches |
| title_short | Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches |
| title_sort | innovation structural inspection for new mixed complexes dna binding biomedical applications and molecular docking approaches |
| topic | Mixed complexes ligand exchange DFT and MOE-docking approaches DNA binding biomedical applications |
| url | https://www.tandfonline.com/doi/10.1080/16583655.2024.2350087 |
| work_keys_str_mv | AT faizahsaljohani innovationstructuralinspectionfornewmixedcomplexesdnabindingbiomedicalapplicationsandmoleculardockingapproaches AT tarekeldabea innovationstructuralinspectionfornewmixedcomplexesdnabindingbiomedicalapplicationsandmoleculardockingapproaches AT rafatmelkhatib innovationstructuralinspectionfornewmixedcomplexesdnabindingbiomedicalapplicationsandmoleculardockingapproaches AT alyabdou innovationstructuralinspectionfornewmixedcomplexesdnabindingbiomedicalapplicationsandmoleculardockingapproaches AT serajalzahrani innovationstructuralinspectionfornewmixedcomplexesdnabindingbiomedicalapplicationsandmoleculardockingapproaches AT ibrahimomarbarnawi innovationstructuralinspectionfornewmixedcomplexesdnabindingbiomedicalapplicationsandmoleculardockingapproaches AT mahmoudabdelaleemalialielremaily innovationstructuralinspectionfornewmixedcomplexesdnabindingbiomedicalapplicationsandmoleculardockingapproaches AT ahmedmabudief innovationstructuralinspectionfornewmixedcomplexesdnabindingbiomedicalapplicationsandmoleculardockingapproaches |