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Research Article Open access CC BY 4.0

In Silico Inhibitory Activity against Caspase 3 by Zinc (II) Coordinated Complexes

Nura Suleiman Gwaram, Pouya Hassandarvish

International Journal of Biochemistry Research & Review · pp. 27–38 · Published 9 Sep 2014

10.9734/IJBCRR/2015/12979

Abstract

Aims: The presented research paper is aimed to prevalence of apoptosis for the first time by using in silico molecular docking and simulation using caspase-3 zymogen and zinc-coordinated compounds. Antioxidant activities of the coordinated complexes were compared to the positive controls (BHT and ascorbic acid). Study design:  Molecular docking analysis was performed by using Autodock 4.2, setting at 150x140x110 Gridbox, center at -57.616, 31.092, 88.666 with 0.375 Å spacing. Their antioxidant activity was tested by FRAP and DPPH assay. Place and Duration of Study: Department of Chemistry and department of molecular medicine, Faculty of Medicine, University of Malaya laboratories between January 2014 – July 2014 Methodology: Compounds derived from zinc(II) ion give rise to coordination complexes exhibited CHN, NMR (1H & 13C) and FT-IR spectra consistent with the proposed structures. Based on the x-ray crystal structure, one of the derivatives is a mononuclear square-pyramidal metal complex, with τ value of 0.35. The molecular docking simulation formed between compounds and caspase 3 showed the ligands bind to the active-site gorge well positioned in the active-site gorge. Results: The residues that have been involved in this protein-ligand interaction docked well by using Autodock 4.2, setting at 150x140x110 Gridbox, center at -57.616, 31.092, 88.666 with 0.375 Å spacing in the hydrophobic pocket. Their antioxidant activity tested revealed their FRAP assay values of 531.11±0.021 and 1886.11±0.008 higher than value of 187.3±2.6 shown by BHT used as standard. The compounds showed IC50 values 21.50±0.009 and 14.80±0.002 lower than ascorbic acid with an IC50 value of 2.26±0.001 μg/mL. Conclusion: Synthesized zinc(II) complexes have been confirmed to inhibit the activity of caspase 3 both in silico and in vitro and were tested for antioxidant activity by both FRAP and DPPH methods.

Caspase 3 Zinc(II)complexes docking antioxidant x-ray crystallography

References (43)

  1. 1 A short history of SHELX [DOI]
  2. 2 Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function [DOI]
  3. 3 Caspases: Enemies Within [DOI]
  4. 4 Emerging roles of caspase-3 in apoptosis [DOI]
  5. 5 The biochemical basis of zinc physiology [DOI]
  6. 6 X-Seed — A Software Tool for Supramolecular Crystallography [DOI]
  7. 7 Human ICE/CED-3 Protease Nomenclature [DOI]
  8. 8 Caspases: pharmacological manipulation of cell death [DOI]
  9. 9 Attenuation of Ischemia/Reperfusion Injury in Rats by a Caspase Inhibitor [DOI]
  10. 10 Biochemical Characteristics of Caspases-3, -6, -7, and -8 [DOI]
  11. 11 The apoptosis-necrosis paradox. Apoptogenic proteases activated after mitochondrial permeability transition determine the mode of cell death [DOI]
  12. 12 The role of zinc in caspase activation and apoptotic cell death [DOI]
  13. 13 Internally quenched fluorescent peptide substrates disclose the subsite preferences of human caspases 1, 3, 6, 7 and 8 [DOI]
  14. 14 DNA binding and DNA cleavage studies of a water soluble cobalt(II) complex containing dinitrogen Schiff base ligand: The effect of metal on the mode of binding [DOI]
  15. 15 Anticancer and antifungal activity of copper(II) complexes of quinolin-2(1H)-one-derived Schiff bases [DOI]
  16. 16 Synthesis, spectral characterization, solution equilibria, in vitro antibacterial and cytotoxic activities of Cu(II), Ni(II), Mn(II), Co(II) and Zn(II) complexes with Schiff base derived from 5-bromosalicylaldehyde and 2-aminomethylthiophene [DOI]
  17. 17 Synthesis, structure and magnetic properties of mono- and di-nuclear nickel(II) thiocyanate complexes with tridentate N3 donor Schiff bases [DOI]
  18. 18 Glucocorticoid activation of a calcium-dependent endonuclease in thymocyte nuclei leads to cell death. [DOI]
  19. 19 Inhibition of Ced-3/ICE-related Proteases Does Not Prevent Cell Death Induced by Oncogenes, DNA Damage, or the Bcl-2 Homologue Bak [DOI]
  20. 20 Cleavage of lamin A by Mch2 alpha but not CPP32: multiple interleukin 1 beta-converting enzyme-related proteases with distinct substrate recognition properties are active in apoptosis. [DOI]
  21. 21 Caspase Inhibition Reduces Myocyte Cell Death Induced by Myocardial Ischemia and Reperfusion In Vivo [DOI]
  22. 22 Mitochondrial activation of apoptosis [DOI]
  23. 23 Antioxidant, electrochemical, thermal, antimicrobial and alkane oxidation properties of tridentate Schiff base ligands and their metal complexes [DOI]
  24. 24 Synthesis, structure and bonding of cadmium(II) thiocyanate systems featuring nitrogen based ligands of different denticity [DOI]
  25. 25 Synthesis, molecular docking and biological evaluation of Schiff base transition metal complexes as potential urease inhibitors [DOI]
  26. 26 Quinolin-2(1H)-one-triazole derived Schiff bases and their Cu(II) and Zn(II) complexes: Possible new therapeutic agents [DOI]
  27. 27 Metallation of ethylenediamine based Schiff base with biologically active Cu(II), Ni(II) and Zn(II) ions: Synthesis, spectroscopic characterization, electrochemical behaviour, DNA binding, photonuclease activity and in vitro antimicrobial efficacy [DOI]
  28. 28 In vivo and in vitro evaluation of highly specific thiolate carrier group copper(II) and zinc(II) complexes on Ehrlich ascites carcinoma tumor model [DOI]
  29. 29 Design, synthesis, DNA binding ability, chemical nuclease activity and antimicrobial evaluation of Cu(II), Co(II), Ni(II) and Zn(II) metal complexes containing tridentate Schiff base [DOI]
  30. 30 Antibacterial Evaluation of Some Schiff Bases Derived from 2-Acetylpyridine and Their Metal Complexes [DOI]
  31. 31 Chiral discrimination asserted by enantiomers of Ni (II), Cu (II) and Zn (II) Schiff base complexes in DNA binding, antioxidant and antibacterial activities [DOI]
  32. 32 Identification, purification, and characterization of a calcium-dependent endonuclease (NUC18) from apoptotic rat thymocytes. NUC18 is not histone H2B. [DOI]
  33. 33 Preconditioning rabbit cardiomyocytes: role of pH, vacuolar proton ATPase, and apoptosis. [DOI]
  34. 34 Anti-apoptotic oncogenes prevent caspase-dependent and independent commitment for cell death [DOI]
  35. 35 Commitment to cell death measured by loss of clonogenicity is separable from the appearance of apoptotic markers [DOI]
  36. 36 Zinc: biochemistry, physiology, toxicology and clinical pathology.
  37. 37 Identification of Caspase-Independent Apoptosis in Epithelial and Cancer Cells [DOI]
  38. 38 Synthesis, structural characterization, and anti-ulcerogenic activity of schiff base ligands derived from tryptamine and 5-chloro, 5-nitro, 3,5-ditertiarybutyl salicylaldehyde and their nickel(II), copper(II), and zinc(II) complexes [DOI]
  39. 39 Syntheses, characterisation and solid state thermal studies of 1-(2-aminoethyl)piperidine (L), 1-(2-aminoethyl)pyrrolidine (L′) and 4-(2-aminoethyl)morpholine (L″) complexes of nickel(II): X-ray single crystal structure analyses of trans-[NiL2(CH3CN)2](ClO4)2, trans-[NiL2(NCS)2] and trans-[NiL″2(NCS)2] [DOI]
  40. 40 The Toxicity of Anticancer Drugs [DOI]
  41. 41 Effects of Ring Substituents on the Activity of Phenols as Inhibitors and Uncouplers of Mitochondrial Respiration [DOI]
  42. 42 Atypical Apoptotic Cell Death Induced in L929 Targets by Exposure to Tumor Necrosis Factor [DOI]
  43. 43 Infrared and R aman Spectra of Inorganic and Coordination Compounds [DOI]

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