Hany M. Abd El-Lateef , Mai M. Khalaf , M. Gouda , Obaid A. Alharbi , Antar A. Abdelhamid , Amer A. Amer , Abdelrahim Fathy Ismail , Aly Abdou
{"title":"基于苯-1,4-二胺和 2-羟基-1-萘甲醛衍生席夫碱的 Fe(III)、Ni(II) 和 Cu(II) 复合物的制备、结构、DFT、生物学和分子对接研究","authors":"Hany M. Abd El-Lateef , Mai M. Khalaf , M. Gouda , Obaid A. Alharbi , Antar A. Abdelhamid , Amer A. Amer , Abdelrahim Fathy Ismail , Aly Abdou","doi":"10.1016/j.jics.2024.101385","DOIUrl":null,"url":null,"abstract":"<div><div>This study presents the design & comprehensive characterization of three novel metal complexes derived from a Schiff base compound (H<sub>2</sub>PDN) synthesized from benzene-1,4-diamine and 2-hydroxy-1-naphthaldehyde, coordinated with Fe (III) (FePDN), Ni (II) (NiPDN), & Cu (II) (CuPDN). Structures of both the H<sub>2</sub>PDN ligand & its metal complexes were proposed utilizing various analytical methods, having elemental analysis, ultraviolet–visible spectroscopy, mass spectrospcopy, infrared spectroscopy, magnetic properties, conductivity measurement, & thermal analysis. The obtained data revealed octahedral geometries for both FePDN and CuPDN complexes, denoted as [Fe<sub>2</sub>(PDN)(H<sub>2</sub>O)<sub>4</sub>(Cl)<sub>4</sub>] and [Cu<sub>2</sub>(PDN)(H<sub>2</sub>O)<sub>6</sub>(Cl)<sub>2</sub>], respectively, while the NiPDN complex exhibited a distorted tetrahedral structure, represented as [Ni<sub>2</sub>(PDN)(H<sub>2</sub>O)<sub>2</sub>(Cl)<sub>2</sub>]. Density functional theory (DFT) computations were employed to validate the molecular structures & explore quantum chemical parameters of both H<sub>2</sub>PDN & its metal complexes. The synthesized H₂PDN Schiff base and its metal complexes (FePDN, NiPDN, CuPDN) showcased significant antimicrobial, anti-inflammatory, and antioxidant activities. NiPDN exhibited the highest inhibition zone against <em>P. aeruginosa</em> (21.44 ± 0.28 mm) and <em>S. aureus</em> (19.37 ± 0.40 mm), while CuPDN showed strong inhibition against <em>E. coli</em> (18.42 ± 0.13 mm). NiPDN demonstrated excellent antibacterial efficacy with a low MIC against <em>B. cereus</em> (21.00 ± 0.98 μM), and CuPDN displayed potent anti-inflammatory (IC50: 121.65 μM) and antioxidant activity (IC50: 84.7 ± 0.77 μM). These results indicate the therapeutic potential of the H₂PDN complexes. Molecular docking studies targeting specific proteins (2VF5 for <em>Escherichia coli</em>, 3CKU for <em>Aspergillus flavus</em>, 5IKT for Human Cyclooxygenase-2, & 5IJT for human peroxiredoxin 2) were performed to assess the binding affinities & interactions of H<sub>2</sub>PDN & its metal complexes. The results propose promising potential for the application of H<sub>2</sub>PDN and its metal complexes as novel therapeutic agents with diverse biological activities.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101385"},"PeriodicalIF":3.2000,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Fabrication, structural, DFT, biological and molecular docking studies of Fe(III), Ni(II), and Cu(II) complexes based on Schiff-base derived from benzene-1,4-diamine and 2-hydroxy-1-naphthaldehyde\",\"authors\":\"Hany M. Abd El-Lateef , Mai M. Khalaf , M. Gouda , Obaid A. Alharbi , Antar A. Abdelhamid , Amer A. Amer , Abdelrahim Fathy Ismail , Aly Abdou\",\"doi\":\"10.1016/j.jics.2024.101385\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This study presents the design & comprehensive characterization of three novel metal complexes derived from a Schiff base compound (H<sub>2</sub>PDN) synthesized from benzene-1,4-diamine and 2-hydroxy-1-naphthaldehyde, coordinated with Fe (III) (FePDN), Ni (II) (NiPDN), & Cu (II) (CuPDN). Structures of both the H<sub>2</sub>PDN ligand & its metal complexes were proposed utilizing various analytical methods, having elemental analysis, ultraviolet–visible spectroscopy, mass spectrospcopy, infrared spectroscopy, magnetic properties, conductivity measurement, & thermal analysis. The obtained data revealed octahedral geometries for both FePDN and CuPDN complexes, denoted as [Fe<sub>2</sub>(PDN)(H<sub>2</sub>O)<sub>4</sub>(Cl)<sub>4</sub>] and [Cu<sub>2</sub>(PDN)(H<sub>2</sub>O)<sub>6</sub>(Cl)<sub>2</sub>], respectively, while the NiPDN complex exhibited a distorted tetrahedral structure, represented as [Ni<sub>2</sub>(PDN)(H<sub>2</sub>O)<sub>2</sub>(Cl)<sub>2</sub>]. Density functional theory (DFT) computations were employed to validate the molecular structures & explore quantum chemical parameters of both H<sub>2</sub>PDN & its metal complexes. The synthesized H₂PDN Schiff base and its metal complexes (FePDN, NiPDN, CuPDN) showcased significant antimicrobial, anti-inflammatory, and antioxidant activities. NiPDN exhibited the highest inhibition zone against <em>P. aeruginosa</em> (21.44 ± 0.28 mm) and <em>S. aureus</em> (19.37 ± 0.40 mm), while CuPDN showed strong inhibition against <em>E. coli</em> (18.42 ± 0.13 mm). NiPDN demonstrated excellent antibacterial efficacy with a low MIC against <em>B. cereus</em> (21.00 ± 0.98 μM), and CuPDN displayed potent anti-inflammatory (IC50: 121.65 μM) and antioxidant activity (IC50: 84.7 ± 0.77 μM). These results indicate the therapeutic potential of the H₂PDN complexes. Molecular docking studies targeting specific proteins (2VF5 for <em>Escherichia coli</em>, 3CKU for <em>Aspergillus flavus</em>, 5IKT for Human Cyclooxygenase-2, & 5IJT for human peroxiredoxin 2) were performed to assess the binding affinities & interactions of H<sub>2</sub>PDN & its metal complexes. The results propose promising potential for the application of H<sub>2</sub>PDN and its metal complexes as novel therapeutic agents with diverse biological activities.</div></div>\",\"PeriodicalId\":17276,\"journal\":{\"name\":\"Journal of the Indian Chemical Society\",\"volume\":\"101 11\",\"pages\":\"Article 101385\"},\"PeriodicalIF\":3.2000,\"publicationDate\":\"2024-09-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the Indian Chemical Society\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0019452224002656\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Indian Chemical Society","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0019452224002656","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Fabrication, structural, DFT, biological and molecular docking studies of Fe(III), Ni(II), and Cu(II) complexes based on Schiff-base derived from benzene-1,4-diamine and 2-hydroxy-1-naphthaldehyde
This study presents the design & comprehensive characterization of three novel metal complexes derived from a Schiff base compound (H2PDN) synthesized from benzene-1,4-diamine and 2-hydroxy-1-naphthaldehyde, coordinated with Fe (III) (FePDN), Ni (II) (NiPDN), & Cu (II) (CuPDN). Structures of both the H2PDN ligand & its metal complexes were proposed utilizing various analytical methods, having elemental analysis, ultraviolet–visible spectroscopy, mass spectrospcopy, infrared spectroscopy, magnetic properties, conductivity measurement, & thermal analysis. The obtained data revealed octahedral geometries for both FePDN and CuPDN complexes, denoted as [Fe2(PDN)(H2O)4(Cl)4] and [Cu2(PDN)(H2O)6(Cl)2], respectively, while the NiPDN complex exhibited a distorted tetrahedral structure, represented as [Ni2(PDN)(H2O)2(Cl)2]. Density functional theory (DFT) computations were employed to validate the molecular structures & explore quantum chemical parameters of both H2PDN & its metal complexes. The synthesized H₂PDN Schiff base and its metal complexes (FePDN, NiPDN, CuPDN) showcased significant antimicrobial, anti-inflammatory, and antioxidant activities. NiPDN exhibited the highest inhibition zone against P. aeruginosa (21.44 ± 0.28 mm) and S. aureus (19.37 ± 0.40 mm), while CuPDN showed strong inhibition against E. coli (18.42 ± 0.13 mm). NiPDN demonstrated excellent antibacterial efficacy with a low MIC against B. cereus (21.00 ± 0.98 μM), and CuPDN displayed potent anti-inflammatory (IC50: 121.65 μM) and antioxidant activity (IC50: 84.7 ± 0.77 μM). These results indicate the therapeutic potential of the H₂PDN complexes. Molecular docking studies targeting specific proteins (2VF5 for Escherichia coli, 3CKU for Aspergillus flavus, 5IKT for Human Cyclooxygenase-2, & 5IJT for human peroxiredoxin 2) were performed to assess the binding affinities & interactions of H2PDN & its metal complexes. The results propose promising potential for the application of H2PDN and its metal complexes as novel therapeutic agents with diverse biological activities.
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