{"title":"基于硫代氨基脲的Co(II)、Ni(II)、Cu(II)和Zn(II)配合物:合成、结构解析、生物活性和分子对接","authors":"Manju Rani, Jai Devi, Binesh Kumar","doi":"10.1007/s11696-023-02917-x","DOIUrl":null,"url":null,"abstract":"<div><p>Coordination compounds of Co(II), Ni(II), Cu(II) and Zn(II) ions were synthesized from the ligands (E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)thiosemicarbazone(<b>HL</b><sup><b>1</b></sup>)/(E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-4-methylthiosemicarbazone(<b>HL</b><sup><b>2</b></sup>)/(E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-N-(4-ethylphenyl)thiosemicarbazone(<b>HL</b><sup><b>3</b></sup>)/(E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-N-(3-fluorophenyl)thiosemicarbazone(<b>HL</b><sup><b>4</b></sup>) which were derived by condensing 1,3-diphenyl-1H-pyrazole-4-carboxaldehyde with derivatives of thiosemicarbazide. The characterization of synthesized compounds was carried out by numerous analytical and spectral techniques, i.e., FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, mass spectrometry, UV–Vis, SEM, ESR, powder XRD. Spectral studies illustrated that thiosemicarbazones are bonded through (NS) atoms with central metal ions conforming octahedral geometry of the complexes. The endothermic and non-spontaneous degradation pathways of the compounds were illustrated by TG–DTA studies. The in vitro antioxidant and anti-inflammatory activities were performed by DPPH and BSA assay, respectively, and the results suggested that the complexes <b>13</b>, <b>14</b> having IC<sub>50</sub> values 2.08–2.01 μM and exhibited good radical scavenging power and complexes <b>13</b>, <b>14</b>, <b>16</b> showed good inflammation inhibition power with IC<sub>50</sub> values 8.88–10.85 μM. The in vitro antimicrobial activity was screened against <i>S. aureus</i>, <i>B. subtilis, E. coli</i>, <i>P. aeruginosa</i>, <i>C. albicans</i>, <i>R. oryzae</i> microbial strains, and the complexes <b>13</b>, <b>14</b>, <b>20</b> showed more efficiency with MIC values ranging from 0.0066 to 0.0067 μmol/mL. The overall biological activities advocate complexes <b>13</b> and <b>14</b> as compelling drugs for infectious ailments. Additionally, the recommended structure of the compounds (HL<sup>3</sup>) (<b>3</b>) and [Ni(L<sup>3</sup>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] (<b>14</b>) have been used to examine the most favored mode of interaction between protein and compounds via molecular docking study with Chromosome partition protein Smc (PDB ID:5H67). The main aim of this research work is to invent multifunctional medicinal drugs that include investigating the roles of pyrazole, thiosemicarbazides and transition metal complexes.</p><h3>Graphical abstract</h3>\n <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\n </div>","PeriodicalId":55265,"journal":{"name":"Chemical Papers","volume":"77 10","pages":"6007 - 6027"},"PeriodicalIF":2.1000,"publicationDate":"2023-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"7","resultStr":"{\"title\":\"Thiosemicarbazones-based Co(II), Ni(II), Cu(II) and Zn(II) complexes: synthesis, structural elucidation, biological activities and molecular docking\",\"authors\":\"Manju Rani, Jai Devi, Binesh Kumar\",\"doi\":\"10.1007/s11696-023-02917-x\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Coordination compounds of Co(II), Ni(II), Cu(II) and Zn(II) ions were synthesized from the ligands (E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)thiosemicarbazone(<b>HL</b><sup><b>1</b></sup>)/(E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-4-methylthiosemicarbazone(<b>HL</b><sup><b>2</b></sup>)/(E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-N-(4-ethylphenyl)thiosemicarbazone(<b>HL</b><sup><b>3</b></sup>)/(E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-N-(3-fluorophenyl)thiosemicarbazone(<b>HL</b><sup><b>4</b></sup>) which were derived by condensing 1,3-diphenyl-1H-pyrazole-4-carboxaldehyde with derivatives of thiosemicarbazide. The characterization of synthesized compounds was carried out by numerous analytical and spectral techniques, i.e., FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, mass spectrometry, UV–Vis, SEM, ESR, powder XRD. Spectral studies illustrated that thiosemicarbazones are bonded through (NS) atoms with central metal ions conforming octahedral geometry of the complexes. The endothermic and non-spontaneous degradation pathways of the compounds were illustrated by TG–DTA studies. The in vitro antioxidant and anti-inflammatory activities were performed by DPPH and BSA assay, respectively, and the results suggested that the complexes <b>13</b>, <b>14</b> having IC<sub>50</sub> values 2.08–2.01 μM and exhibited good radical scavenging power and complexes <b>13</b>, <b>14</b>, <b>16</b> showed good inflammation inhibition power with IC<sub>50</sub> values 8.88–10.85 μM. The in vitro antimicrobial activity was screened against <i>S. aureus</i>, <i>B. subtilis, E. coli</i>, <i>P. aeruginosa</i>, <i>C. albicans</i>, <i>R. oryzae</i> microbial strains, and the complexes <b>13</b>, <b>14</b>, <b>20</b> showed more efficiency with MIC values ranging from 0.0066 to 0.0067 μmol/mL. The overall biological activities advocate complexes <b>13</b> and <b>14</b> as compelling drugs for infectious ailments. Additionally, the recommended structure of the compounds (HL<sup>3</sup>) (<b>3</b>) and [Ni(L<sup>3</sup>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] (<b>14</b>) have been used to examine the most favored mode of interaction between protein and compounds via molecular docking study with Chromosome partition protein Smc (PDB ID:5H67). The main aim of this research work is to invent multifunctional medicinal drugs that include investigating the roles of pyrazole, thiosemicarbazides and transition metal complexes.</p><h3>Graphical abstract</h3>\\n <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\\n </div>\",\"PeriodicalId\":55265,\"journal\":{\"name\":\"Chemical Papers\",\"volume\":\"77 10\",\"pages\":\"6007 - 6027\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2023-06-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"7\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Papers\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11696-023-02917-x\",\"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":"Chemical Papers","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11696-023-02917-x","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Thiosemicarbazones-based Co(II), Ni(II), Cu(II) and Zn(II) complexes: synthesis, structural elucidation, biological activities and molecular docking
Coordination compounds of Co(II), Ni(II), Cu(II) and Zn(II) ions were synthesized from the ligands (E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)thiosemicarbazone(HL1)/(E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-4-methylthiosemicarbazone(HL2)/(E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-N-(4-ethylphenyl)thiosemicarbazone(HL3)/(E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-N-(3-fluorophenyl)thiosemicarbazone(HL4) which were derived by condensing 1,3-diphenyl-1H-pyrazole-4-carboxaldehyde with derivatives of thiosemicarbazide. The characterization of synthesized compounds was carried out by numerous analytical and spectral techniques, i.e., FT-IR, 1H NMR, 13C NMR, mass spectrometry, UV–Vis, SEM, ESR, powder XRD. Spectral studies illustrated that thiosemicarbazones are bonded through (NS) atoms with central metal ions conforming octahedral geometry of the complexes. The endothermic and non-spontaneous degradation pathways of the compounds were illustrated by TG–DTA studies. The in vitro antioxidant and anti-inflammatory activities were performed by DPPH and BSA assay, respectively, and the results suggested that the complexes 13, 14 having IC50 values 2.08–2.01 μM and exhibited good radical scavenging power and complexes 13, 14, 16 showed good inflammation inhibition power with IC50 values 8.88–10.85 μM. The in vitro antimicrobial activity was screened against S. aureus, B. subtilis, E. coli, P. aeruginosa, C. albicans, R. oryzae microbial strains, and the complexes 13, 14, 20 showed more efficiency with MIC values ranging from 0.0066 to 0.0067 μmol/mL. The overall biological activities advocate complexes 13 and 14 as compelling drugs for infectious ailments. Additionally, the recommended structure of the compounds (HL3) (3) and [Ni(L3)2(H2O)2] (14) have been used to examine the most favored mode of interaction between protein and compounds via molecular docking study with Chromosome partition protein Smc (PDB ID:5H67). The main aim of this research work is to invent multifunctional medicinal drugs that include investigating the roles of pyrazole, thiosemicarbazides and transition metal complexes.
期刊介绍：
Chemical Papers is a peer-reviewed, international journal devoted to basic and applied chemical research. It has a broad scope covering the chemical sciences, but favors interdisciplinary research and studies that bring chemistry together with other disciplines.
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