New pyrazole-based Schiff base ligand and its Ni(ii) and Co(iii) complexes as antibacterial and anticancer agents: Synthesis, characterization, and molecular docking studies
New Schiff base of 5-amino-1,3-diphenyl-1H-pyrazole with 5-bromo salicylaldehyde and its cobalt and nickel complexes have been synthesized by condensation reaction. The synthesized compounds were characterized by numerous spectral (UV–vis, IR, 1H and 13C NMR, LC–MS) studies and docking studies. A sq...
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| Format: | Article |
| Language: | English |
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De Gruyter
2025-08-01
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| Series: | Main Group Metal Chemistry |
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| Online Access: | https://doi.org/10.1515/mgmc-2025-0007 |
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| author | Jyothi Priya M. Revanasiddappa H. D. Sridhara Setty Poojitha B. Kiran Kumar H. Chandan D. Shivamallu Chandan Abass Kasim Sakran Iqbal Muzaffar Amachawadi Raghavendra G. Kollur Shiva Prasad |
| author_facet | Jyothi Priya M. Revanasiddappa H. D. Sridhara Setty Poojitha B. Kiran Kumar H. Chandan D. Shivamallu Chandan Abass Kasim Sakran Iqbal Muzaffar Amachawadi Raghavendra G. Kollur Shiva Prasad |
| author_sort | Jyothi Priya M. |
| collection | DOAJ |
| description | New Schiff base of 5-amino-1,3-diphenyl-1H-pyrazole with 5-bromo salicylaldehyde and its cobalt and nickel complexes have been synthesized by condensation reaction. The synthesized compounds were characterized by numerous spectral (UV–vis, IR, 1H and 13C NMR, LC–MS) studies and docking studies. A square planar geometry for Co(iii) and Ni(ii) complexes has been proposed. The infrared spectral results confirm the involvement of azomethine nitrogen and phenolic oxygen in the coordination bond formation. The synthesized compounds were evaluated for in vitro antibacterial activity against Bacillus subtilis, Escherichia coli, Staphylococcus aureus, Klebsiella pneumoniae, and anticancer properties against human breast cancer cell lines. The result showed that the zone of inhibition of C1 complex against S. aureus was 16.9 mm, which was closer to the standard drug. On the other hand, C4 complex exhibited the highest cytotoxicity with the lowest IC50 values of 73.05 μg·mL−1 against human breast cancer cell lines. In addition, molecular docking studies of ligand and complexes with 3TOT, 5MVR, 6D9T, and 6HZQ receptor proteins were conducted. S. aureus shows three hydrogen bond interactions (ASP281, VAL283, ILE36) with a binding affinity of −9.7 kcal·mol−1 for C1 complex over other complexes. |
| format | Article |
| id | doaj-art-dc8deab59f4c4a58bba6738b47311eeb |
| institution | Kabale University |
| issn | 2191-0219 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | Main Group Metal Chemistry |
| spelling | doaj-art-dc8deab59f4c4a58bba6738b47311eeb2025-08-20T03:41:43ZengDe GruyterMain Group Metal Chemistry2191-02192025-08-01481748310.1515/mgmc-2025-0007New pyrazole-based Schiff base ligand and its Ni(ii) and Co(iii) complexes as antibacterial and anticancer agents: Synthesis, characterization, and molecular docking studiesJyothi Priya M.0Revanasiddappa H. D.1Sridhara Setty Poojitha B.2Kiran Kumar H.3Chandan D.4Shivamallu Chandan5Abass Kasim Sakran6Iqbal Muzaffar7Amachawadi Raghavendra G.8Kollur Shiva Prasad9Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysuru, 570 006, Karnataka, IndiaDepartment of Studies in Chemistry, University of Mysore, Manasagangotri, Mysuru, 570 006, Karnataka, IndiaDepartment of Biotechnology, GM University, Davangere, 577 002, Karnataka, IndiaDepartment of PG Studies in Chemistry, Government Science College, Hassan, 573 201, Karnataka, IndiaDepartment of Microbiology, JSS Academy of Higher Education & Research, Mysuru, Karnataka, 570 015, IndiaDepartment of Biotechnology and Bioinformatics, JSS Academy of Higher Education & Research, Mysuru, Karnataka, 570 015, IndiaDepartment of Physiology, Biochemistry, and Pharmacology, College of Veterinary Medicine, University of Kirkuk, Kirkuk, 36001, IraqDepartment of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi ArabiaDepartment of Clinical Sciences, College of Veterinary Medicine, Kansas State University, Manhattan, KS 66506-5606, United States of AmericaSchool of Physical Sciences, Amrita Vishwa Vidyapeetham, Mysuru Campus, Mysuru, 570 026, Karnataka, IndiaNew Schiff base of 5-amino-1,3-diphenyl-1H-pyrazole with 5-bromo salicylaldehyde and its cobalt and nickel complexes have been synthesized by condensation reaction. The synthesized compounds were characterized by numerous spectral (UV–vis, IR, 1H and 13C NMR, LC–MS) studies and docking studies. A square planar geometry for Co(iii) and Ni(ii) complexes has been proposed. The infrared spectral results confirm the involvement of azomethine nitrogen and phenolic oxygen in the coordination bond formation. The synthesized compounds were evaluated for in vitro antibacterial activity against Bacillus subtilis, Escherichia coli, Staphylococcus aureus, Klebsiella pneumoniae, and anticancer properties against human breast cancer cell lines. The result showed that the zone of inhibition of C1 complex against S. aureus was 16.9 mm, which was closer to the standard drug. On the other hand, C4 complex exhibited the highest cytotoxicity with the lowest IC50 values of 73.05 μg·mL−1 against human breast cancer cell lines. In addition, molecular docking studies of ligand and complexes with 3TOT, 5MVR, 6D9T, and 6HZQ receptor proteins were conducted. S. aureus shows three hydrogen bond interactions (ASP281, VAL283, ILE36) with a binding affinity of −9.7 kcal·mol−1 for C1 complex over other complexes.https://doi.org/10.1515/mgmc-2025-0007schiff basemetal complexantibacterial activityanticancer activitysdg 3 |
| spellingShingle | Jyothi Priya M. Revanasiddappa H. D. Sridhara Setty Poojitha B. Kiran Kumar H. Chandan D. Shivamallu Chandan Abass Kasim Sakran Iqbal Muzaffar Amachawadi Raghavendra G. Kollur Shiva Prasad New pyrazole-based Schiff base ligand and its Ni(ii) and Co(iii) complexes as antibacterial and anticancer agents: Synthesis, characterization, and molecular docking studies Main Group Metal Chemistry schiff base metal complex antibacterial activity anticancer activity sdg 3 |
| title | New pyrazole-based Schiff base ligand and its Ni(ii) and Co(iii) complexes as antibacterial and anticancer agents: Synthesis, characterization, and molecular docking studies |
| title_full | New pyrazole-based Schiff base ligand and its Ni(ii) and Co(iii) complexes as antibacterial and anticancer agents: Synthesis, characterization, and molecular docking studies |
| title_fullStr | New pyrazole-based Schiff base ligand and its Ni(ii) and Co(iii) complexes as antibacterial and anticancer agents: Synthesis, characterization, and molecular docking studies |
| title_full_unstemmed | New pyrazole-based Schiff base ligand and its Ni(ii) and Co(iii) complexes as antibacterial and anticancer agents: Synthesis, characterization, and molecular docking studies |
| title_short | New pyrazole-based Schiff base ligand and its Ni(ii) and Co(iii) complexes as antibacterial and anticancer agents: Synthesis, characterization, and molecular docking studies |
| title_sort | new pyrazole based schiff base ligand and its ni ii and co iii complexes as antibacterial and anticancer agents synthesis characterization and molecular docking studies |
| topic | schiff base metal complex antibacterial activity anticancer activity sdg 3 |
| url | https://doi.org/10.1515/mgmc-2025-0007 |
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