T. Manjuraj, Yuvaraj Tcm, D. JayannaN, H ShreedharaS, S SarvajithM
{"title":"呋喃-2-乙醛及其金属(II)配合物希夫碱的光谱、DFT研究、分子对接及抗菌活性","authors":"T. Manjuraj, Yuvaraj Tcm, D. JayannaN, H ShreedharaS, S SarvajithM","doi":"10.18596/jotcsa.467859","DOIUrl":null,"url":null,"abstract":"Metal (II) complexes of Cobalt(II) (1), Copper(II) (2), Nickel(II) (3), and Zinc(II) (4) with Schiff base ligand derived from furan-2-carbaldehyde were synthesized and elucidated by IR, electronic, mass, 1 H NMR, magnetic susceptibility measurements. Using DFT-based optimization of structures, bond length, bond angle, HOMO-LUMO energy gaps and molecular electrostatic potential maps (MEP) of ligand and complexes 1-3 were theoretically calculated at the B3LYP/LANL2DZ level of theory. HOMO-LUMO energy gap was calculated which allowed the calculation of relative properties like chemical hardness, chemical inertness, chemical potential. The Ni(II) and Cu(II) complexes showed potent inhibition against all the bacterial strains. In comparison with antibacterial activity, molecular docking studies were carried out with protein receptor SEC2 (PDB: 1STE) in Staphylococcus aureus","PeriodicalId":17402,"journal":{"name":"Journal of the Turkish Chemical Society, Section A: Chemistry","volume":"7 1","pages":"449-462"},"PeriodicalIF":0.0000,"publicationDate":"2020-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"Spectral, DFT studies, molecular docking and antibacterial activity of Schiff base derived from furan-2-carbaldehyde and their metal (II) complexes\",\"authors\":\"T. Manjuraj, Yuvaraj Tcm, D. JayannaN, H ShreedharaS, S SarvajithM\",\"doi\":\"10.18596/jotcsa.467859\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Metal (II) complexes of Cobalt(II) (1), Copper(II) (2), Nickel(II) (3), and Zinc(II) (4) with Schiff base ligand derived from furan-2-carbaldehyde were synthesized and elucidated by IR, electronic, mass, 1 H NMR, magnetic susceptibility measurements. Using DFT-based optimization of structures, bond length, bond angle, HOMO-LUMO energy gaps and molecular electrostatic potential maps (MEP) of ligand and complexes 1-3 were theoretically calculated at the B3LYP/LANL2DZ level of theory. HOMO-LUMO energy gap was calculated which allowed the calculation of relative properties like chemical hardness, chemical inertness, chemical potential. The Ni(II) and Cu(II) complexes showed potent inhibition against all the bacterial strains. In comparison with antibacterial activity, molecular docking studies were carried out with protein receptor SEC2 (PDB: 1STE) in Staphylococcus aureus\",\"PeriodicalId\":17402,\"journal\":{\"name\":\"Journal of the Turkish Chemical Society, Section A: Chemistry\",\"volume\":\"7 1\",\"pages\":\"449-462\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2020-06-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the Turkish Chemical Society, Section A: Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.18596/jotcsa.467859\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Chemistry\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Turkish Chemical Society, Section A: Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.18596/jotcsa.467859","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Chemistry","Score":null,"Total":0}
Spectral, DFT studies, molecular docking and antibacterial activity of Schiff base derived from furan-2-carbaldehyde and their metal (II) complexes
Metal (II) complexes of Cobalt(II) (1), Copper(II) (2), Nickel(II) (3), and Zinc(II) (4) with Schiff base ligand derived from furan-2-carbaldehyde were synthesized and elucidated by IR, electronic, mass, 1 H NMR, magnetic susceptibility measurements. Using DFT-based optimization of structures, bond length, bond angle, HOMO-LUMO energy gaps and molecular electrostatic potential maps (MEP) of ligand and complexes 1-3 were theoretically calculated at the B3LYP/LANL2DZ level of theory. HOMO-LUMO energy gap was calculated which allowed the calculation of relative properties like chemical hardness, chemical inertness, chemical potential. The Ni(II) and Cu(II) complexes showed potent inhibition against all the bacterial strains. In comparison with antibacterial activity, molecular docking studies were carried out with protein receptor SEC2 (PDB: 1STE) in Staphylococcus aureus