Anas AlAli , Khalil Shalalin , Ahmed Abu-Rayyan , Hussien Khamees , Mohammad K. Al-Sadoon , Abdelkader Zarrouk , Mousa Al-Noaimi , Ismail Warad , Shaukath Ara Khanum
{"title":"二阳离子[CuII(Py2C(OH)2)2]2+的 SC-XRD 研究：明显的贾恩-特勒畸变、二维-S12/S9/S7 合子、XRD/HSA-相互作用、热、光谱、抗炎和对接潜力","authors":"Anas AlAli , Khalil Shalalin , Ahmed Abu-Rayyan , Hussien Khamees , Mohammad K. Al-Sadoon , Abdelkader Zarrouk , Mousa Al-Noaimi , Ismail Warad , Shaukath Ara Khanum","doi":"10.1016/j.molstruc.2024.140749","DOIUrl":null,"url":null,"abstract":"<div><div>Treating of Cu(NO<sub>3</sub>)<sub>2</sub>·3H<sub>2</sub>O with di(pyridin-2-yl)methanone (Py<sub>2</sub>C<img>O) ligand resulted the [Cu<sup>II</sup>(Py<sub>2</sub>CO)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub> intermediate complex was first introduced the diol [Cu<sup>II</sup>(Py<sub>2</sub>C(OH)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O dicationic complex in a significant yield. In situ py<sub>2</sub>C<img>O hydrolysis while coordinating the Cu(II) center, forming di(pyridin-2-yl)methanediol Py<sub>2</sub>C(OH)<sub>2</sub>, via incidental water solvent. Accordingly, the [Cu<sup>II</sup>(Py<sub>2</sub>C(OH)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O formula was confirmed using a range of analytical tools, including XRD-crystallography. The XRD analysis revealed that the [Cu<sup>II</sup>(Py<sub>2</sub>C(OH)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O had a highly distorted octahedral Cu(II) core that was surrounded by four N-pyridines occupying the square planar CuN<sub>4</sub> arrangement. The 2‑hydroxyl group of Py<sub>2</sub>C(OH)<sub>2</sub> occupied the <em>trans</em>-Z-axial position of the Cu(II) center, representing a significantly elongated Jahn Teller distortion octahedral geometry. The presence of the 4‑hydroxyl and 2-nitro functional groups, in addition to one water molecule, played an interesting role in building the interconnected and compact lattice since several 2D-S12/S9/S7 synthons constructed <em>via</em> a numerous number of H-bonds have been recorded. Moreover, the presence of such synthons reflected positively in the stability of the complex, as it demonstrated high thermal stability. Lipoxygenase (LOX) and cyclooxygenase (COX-1 and 2) inhibition were used to evaluate the desired complex as anti-inflammatory inhibitory, moreover, in silico docking was used to clarify theoretically the COX/LOX anti-inflammatory result.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140749"},"PeriodicalIF":4.7000,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"SC-XRD investigation of Oh dicationic [CuII(Py2C(OH)2)2]2+: A significant Jahn Teller distortion, 2D-S12/S9/S7 synthons, XRD/HSA-interactions, thermal, spectroscopic, anti-inflammatory and docking potential\",\"authors\":\"Anas AlAli , Khalil Shalalin , Ahmed Abu-Rayyan , Hussien Khamees , Mohammad K. Al-Sadoon , Abdelkader Zarrouk , Mousa Al-Noaimi , Ismail Warad , Shaukath Ara Khanum\",\"doi\":\"10.1016/j.molstruc.2024.140749\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Treating of Cu(NO<sub>3</sub>)<sub>2</sub>·3H<sub>2</sub>O with di(pyridin-2-yl)methanone (Py<sub>2</sub>C<img>O) ligand resulted the [Cu<sup>II</sup>(Py<sub>2</sub>CO)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub> intermediate complex was first introduced the diol [Cu<sup>II</sup>(Py<sub>2</sub>C(OH)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O dicationic complex in a significant yield. In situ py<sub>2</sub>C<img>O hydrolysis while coordinating the Cu(II) center, forming di(pyridin-2-yl)methanediol Py<sub>2</sub>C(OH)<sub>2</sub>, via incidental water solvent. Accordingly, the [Cu<sup>II</sup>(Py<sub>2</sub>C(OH)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O formula was confirmed using a range of analytical tools, including XRD-crystallography. The XRD analysis revealed that the [Cu<sup>II</sup>(Py<sub>2</sub>C(OH)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O had a highly distorted octahedral Cu(II) core that was surrounded by four N-pyridines occupying the square planar CuN<sub>4</sub> arrangement. The 2‑hydroxyl group of Py<sub>2</sub>C(OH)<sub>2</sub> occupied the <em>trans</em>-Z-axial position of the Cu(II) center, representing a significantly elongated Jahn Teller distortion octahedral geometry. The presence of the 4‑hydroxyl and 2-nitro functional groups, in addition to one water molecule, played an interesting role in building the interconnected and compact lattice since several 2D-S12/S9/S7 synthons constructed <em>via</em> a numerous number of H-bonds have been recorded. Moreover, the presence of such synthons reflected positively in the stability of the complex, as it demonstrated high thermal stability. Lipoxygenase (LOX) and cyclooxygenase (COX-1 and 2) inhibition were used to evaluate the desired complex as anti-inflammatory inhibitory, moreover, in silico docking was used to clarify theoretically the COX/LOX anti-inflammatory result.</div></div>\",\"PeriodicalId\":16414,\"journal\":{\"name\":\"Journal of Molecular Structure\",\"volume\":\"1323 \",\"pages\":\"Article 140749\"},\"PeriodicalIF\":4.7000,\"publicationDate\":\"2025-02-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022286024032575\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/11/19 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022286024032575","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/11/19 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
SC-XRD investigation of Oh dicationic [CuII(Py2C(OH)2)2]2+: A significant Jahn Teller distortion, 2D-S12/S9/S7 synthons, XRD/HSA-interactions, thermal, spectroscopic, anti-inflammatory and docking potential
Treating of Cu(NO3)2·3H2O with di(pyridin-2-yl)methanone (Py2CO) ligand resulted the [CuII(Py2CO)2](NO3)2 intermediate complex was first introduced the diol [CuII(Py2C(OH)2](NO3)2·H2O dicationic complex in a significant yield. In situ py2CO hydrolysis while coordinating the Cu(II) center, forming di(pyridin-2-yl)methanediol Py2C(OH)2, via incidental water solvent. Accordingly, the [CuII(Py2C(OH)2](NO3)2·H2O formula was confirmed using a range of analytical tools, including XRD-crystallography. The XRD analysis revealed that the [CuII(Py2C(OH)2](NO3)2·H2O had a highly distorted octahedral Cu(II) core that was surrounded by four N-pyridines occupying the square planar CuN4 arrangement. The 2‑hydroxyl group of Py2C(OH)2 occupied the trans-Z-axial position of the Cu(II) center, representing a significantly elongated Jahn Teller distortion octahedral geometry. The presence of the 4‑hydroxyl and 2-nitro functional groups, in addition to one water molecule, played an interesting role in building the interconnected and compact lattice since several 2D-S12/S9/S7 synthons constructed via a numerous number of H-bonds have been recorded. Moreover, the presence of such synthons reflected positively in the stability of the complex, as it demonstrated high thermal stability. Lipoxygenase (LOX) and cyclooxygenase (COX-1 and 2) inhibition were used to evaluate the desired complex as anti-inflammatory inhibitory, moreover, in silico docking was used to clarify theoretically the COX/LOX anti-inflammatory result.
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