{"title":"噻二唑基席夫碱过渡金属配合物的合成、抗菌、抗癌及分子对接研究","authors":"Avinash Rani, Jyoti Sharma, Selva Kumar Ramasamy, Reena V. Saini, Radhika Khanna, Ekta Sharma","doi":"10.1002/slct.202502737","DOIUrl":null,"url":null,"abstract":"<p>In the present work, four new metal complexes were synthesized using different metals such as Co(II), Ni(II), Cd(II), and Zr(IV), using Schiff base derived from 5-bromosalicylaldehyde and 5-amino-1,3,4-thiadiazole-2-thiol. The compounds were characterized using various analytical and spectroscopic techniques, including elemental analysis, molar conductance, magnetic moment measurements, mass spectral data, IR, <sup>1</sup>HNMR, and UV–vis spectra. The results confirmed the bidentate behavior of the ligand, leading to an octahedral geometry of the complexes. The antimicrobial potential of the synthesized compounds against three bacteria and three fungi was investigated by the disc-diffusion method. The observed results demonstrate that the Ni(II) complex had the strongest antibacterial activity against <i>B. subtilis</i> and <i>S. aureus</i>, while the Co(II) complex had the highest antifungal activity against <i>F. oxysporum</i> and <i>C. albicans</i>. The DNA-cleavage ability was explored using agarose gel electrophoresis. The anticancer activities of synthesized compounds were evaluated toward human neuroblastoma cell lines, i.e., SH-SY-5Y, where compound <b>3</b> exhibited the strongest anticancer activity against the cancer cell line. Additionally, density functional theory (DFT) calculations were performed to optimize the structures of the complexes. Furthermore, the molecular docking studies were conducted using AutoDock4 to explore the interaction mechanisms targeting both DNA and human serum albumin (HSA).</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 32","pages":""},"PeriodicalIF":2.0000,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, Antimicrobial, Anticancer, and Molecular Docking Studies of Transition Metal Complexes of Thiadiazole-Based Schiff Base\",\"authors\":\"Avinash Rani, Jyoti Sharma, Selva Kumar Ramasamy, Reena V. Saini, Radhika Khanna, Ekta Sharma\",\"doi\":\"10.1002/slct.202502737\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>In the present work, four new metal complexes were synthesized using different metals such as Co(II), Ni(II), Cd(II), and Zr(IV), using Schiff base derived from 5-bromosalicylaldehyde and 5-amino-1,3,4-thiadiazole-2-thiol. The compounds were characterized using various analytical and spectroscopic techniques, including elemental analysis, molar conductance, magnetic moment measurements, mass spectral data, IR, <sup>1</sup>HNMR, and UV–vis spectra. The results confirmed the bidentate behavior of the ligand, leading to an octahedral geometry of the complexes. The antimicrobial potential of the synthesized compounds against three bacteria and three fungi was investigated by the disc-diffusion method. The observed results demonstrate that the Ni(II) complex had the strongest antibacterial activity against <i>B. subtilis</i> and <i>S. aureus</i>, while the Co(II) complex had the highest antifungal activity against <i>F. oxysporum</i> and <i>C. albicans</i>. The DNA-cleavage ability was explored using agarose gel electrophoresis. The anticancer activities of synthesized compounds were evaluated toward human neuroblastoma cell lines, i.e., SH-SY-5Y, where compound <b>3</b> exhibited the strongest anticancer activity against the cancer cell line. Additionally, density functional theory (DFT) calculations were performed to optimize the structures of the complexes. Furthermore, the molecular docking studies were conducted using AutoDock4 to explore the interaction mechanisms targeting both DNA and human serum albumin (HSA).</p>\",\"PeriodicalId\":146,\"journal\":{\"name\":\"ChemistrySelect\",\"volume\":\"10 32\",\"pages\":\"\"},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2025-08-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ChemistrySelect\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/slct.202502737\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ChemistrySelect","FirstCategoryId":"92","ListUrlMain":"https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/slct.202502737","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Synthesis, Antimicrobial, Anticancer, and Molecular Docking Studies of Transition Metal Complexes of Thiadiazole-Based Schiff Base
In the present work, four new metal complexes were synthesized using different metals such as Co(II), Ni(II), Cd(II), and Zr(IV), using Schiff base derived from 5-bromosalicylaldehyde and 5-amino-1,3,4-thiadiazole-2-thiol. The compounds were characterized using various analytical and spectroscopic techniques, including elemental analysis, molar conductance, magnetic moment measurements, mass spectral data, IR, 1HNMR, and UV–vis spectra. The results confirmed the bidentate behavior of the ligand, leading to an octahedral geometry of the complexes. The antimicrobial potential of the synthesized compounds against three bacteria and three fungi was investigated by the disc-diffusion method. The observed results demonstrate that the Ni(II) complex had the strongest antibacterial activity against B. subtilis and S. aureus, while the Co(II) complex had the highest antifungal activity against F. oxysporum and C. albicans. The DNA-cleavage ability was explored using agarose gel electrophoresis. The anticancer activities of synthesized compounds were evaluated toward human neuroblastoma cell lines, i.e., SH-SY-5Y, where compound 3 exhibited the strongest anticancer activity against the cancer cell line. Additionally, density functional theory (DFT) calculations were performed to optimize the structures of the complexes. Furthermore, the molecular docking studies were conducted using AutoDock4 to explore the interaction mechanisms targeting both DNA and human serum albumin (HSA).
期刊介绍:
ChemistrySelect is the latest journal from ChemPubSoc Europe and Wiley-VCH. It offers researchers a quality society-owned journal in which to publish their work in all areas of chemistry. Manuscripts are evaluated by active researchers to ensure they add meaningfully to the scientific literature, and those accepted are processed quickly to ensure rapid online publication.