LIVIVO - The Search Portal for Life Sciences

zur deutschen Oberfläche wechseln
Advanced search

Search results

Result 1 - 3 of total 3

Search options

  1. Article ; Online: DFT computations, spectral investigations and antimicrobial studies of Zn(II) complex with α-diketimine ligand

    V.H. Abhijith / V.G. Vidya / V.G. Viju Kumar

    Results in Chemistry, Vol 4, Iss , Pp 100420- (2022)

    2022  

    Abstract: A new α-diketimine ligand L and its Zn(II) complex [ZnL(bpy)]Cl2 (where, L = [(NZ)-2-nitro-N-[(1Z)-1-[(2-nitrophenyl)imino]-1-phenylpropan-2-ylidene]aniline, and bpy = 2-2′-bipyridyl) were synthesized using benzil and 2-nitroaniline. The structures of ... ...

    Abstract A new α-diketimine ligand L and its Zn(II) complex [ZnL(bpy)]Cl2 (where, L = [(NZ)-2-nitro-N-[(1Z)-1-[(2-nitrophenyl)imino]-1-phenylpropan-2-ylidene]aniline, and bpy = 2-2′-bipyridyl) were synthesized using benzil and 2-nitroaniline. The structures of compounds were confirmed by spectral analysis and conductance measurements. The optimized geometry of Zn(II) complex was satisfactorily computed using DFT calculations with 6-311++G(2d,P) basis set. The vibrational wavenumbers were also assigned and compared with experimental results. The calculated geometrical parameters are in good agreement to the reported values. Analysis of Mulliken charge and energy difference between HOMO and LUMO was used to find out the intramolecular charge transfer of the metal complex. DFT method also helped to determine molecular electrostatic potential. Antimicrobial activities of the compounds were studied and evaluated in vitro using the bacteria E. coli (Gram negative) and organism A. Niger along with standard drug and found that the complex was showing better inhibition than L. Antifungal activity was found to be better for the complex and was comparable with standard used. Thus the change in coordination from L to complex was confirmed and that resulted in the increased activity of the complex against pathogenic microbes.
    Keywords α-diketimines ; Zn(II) ; DFT method ; HOMO-LUMO ; Antimicrobial ; Chemistry ; QD1-999
    Subject code 540
    Language English
    Publishing date 2022-01-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  2. Article ; Online: Single crystal XRD and DFT investigation of 1,5-dimethyl-4-[(2-oxo-1,2-diphenylethylidene) amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

    S. Anila Raj / V.G. Vidya / V. Preethi / V.G. Viju Kumar

    Results in Chemistry, Vol 4, Iss , Pp 100665- (2022)

    2022  

    Abstract: The single crystal 1,5-dimethyl-4-[(2-oxo-1,2-diphenylethylidene) amine]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [DDAPDP] was designed to enhance luminescence property using benzil and 4-aminoantipyrine. DFT calculations of DDAPDP were done with Gaussian ... ...

    Abstract The single crystal 1,5-dimethyl-4-[(2-oxo-1,2-diphenylethylidene) amine]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [DDAPDP] was designed to enhance luminescence property using benzil and 4-aminoantipyrine. DFT calculations of DDAPDP were done with Gaussian 16 W program employing hybrid functional B3LYP with 6–311++G (d,p) basis set for geometry optimization without symmetry constraints. The single crystal was studied based on theoretical aspects such as Frontier Molecular Orbital (FMO), Natural Bond Orbital (NBO), Mullikan atomic charge and Molecular Electrostatic Potential (MEP) using density functional method. The experimental and theoretical spectral analysis of the single crystal system was investigated using FTIR, Raman, UV –visible, 1H NMR and 13C NMR techniques. Positive electrostatic potential regions dispersed throughout the rings and represent possible nucleophilic attack sites, whereas negative electrostatic potential regions are typically grouped around the CO group. Energy gap −3.776391 eV, confirmed by the estimated HOMO and LUMO energies. Natural bond orbital analysis (NBO) was used to assess the molecule's stability as a result of charge delocalization and hyper conjugation. Electron population of each atom was calculated by Mulliken atomic charge distribution analysis. The bacterium E. coli (Gram negative) and the organism S. aureus, together with a standard medication, were used to study and assess the compounds' antimicrobial activity in vitro, which reveals the antibacterial and antifungal activities of DDAPDP.
    Keywords Aminoantipyrine ; Benzil ; Density Functional Theory ; Schiff base ; Single Crystal XRD ; Antimicrobial activity ; Chemistry ; QD1-999
    Subject code 541 ; 540
    Language English
    Publishing date 2022-01-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  3. Article ; Online: Synthesis, characterization, DFT analysis and docking studies of a novel Schiff base using 5-bromo salicylaldehyde and β-alanine

    M.S. Meenukutty / Arsha P. Mohan / V.G. Vidya / V.G. Viju Kumar

    Heliyon, Vol 8, Iss 6, Pp e09600- (2022)

    2022  

    Abstract: Poly(ADP-ribose) polymerase-1(PARP-1) is a DNA-dependent enzyme, forming part of ADP-ribosyltransferase family. Although some PARP inhibitors find therapeutical applications in cancer therapy and exhibits crucial role in DNA damage response. Here a novel ...

    Abstract Poly(ADP-ribose) polymerase-1(PARP-1) is a DNA-dependent enzyme, forming part of ADP-ribosyltransferase family. Although some PARP inhibitors find therapeutical applications in cancer therapy and exhibits crucial role in DNA damage response. Here a novel Schiff base, (E)-3-((5-bromo-2-hydroxybenzylidene) amino) propanoic acid was synthesized using 5-bromo salicylaldehyde and β-alanine. Characterization was carried out using IR, UV-Vis,1H and 13C NMR and mass spectrum. Present study involves the evaluation of a novel Schiff base as an inhibitor against human breast cancer cell lines (pdb:3GEY) using 2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl) acetamide (DDA) as a native ligand. In silico study of 3GEY inhibitor is a variant of PARP-15, docking with two different ligands (E)-3-((5-bromo-2-hydroxybenzylidene) amino) propanoic acid (SBL) and the native ligand. Synthesized ligandis docked in to the B chain of PARP enzyme binding site to visualize the best docked poseand favorable ligand-protein binding interactions. Swiss ADME tool determines the drug likeness and strongly suggests that SBL can be a promising candidate to fight against breast cancer. DFT studies were done to support the experimental results using B3LYP/6-311+G(d,p) and geometry optimization was performed. Various thermodynamic parameters and NLO properties were found out. ECD and VCD spectrum were explained using DFT studies. Vibrational and Raman frequencies were also reported. HOMO-LUMO band gaps, Mulliken charges were calculated and the electrostatic potential surface was mapped with various properties. Experimental findings obtained are in good agreement with that of theoretical DFT analysis.
    Keywords 5-bromosalicylaldehyde ; β-alanine ; DFT ; Molecular docking ; PARP-Protein Swiss ADME ; Science (General) ; Q1-390 ; Social sciences (General) ; H1-99
    Subject code 540
    Language English
    Publishing date 2022-06-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

To top