i) 2017 - 37 Documents

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Author: search.filters.author.Jone Kirubavathy, S

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    STRUCTURAL AND MOLECULAR DOCKING STUDIES OF BIOLOGICALLY ACTIVE MERCAPTOPYRIMIDINE SCHIFF BASES
    (Elsevier, 2017-01-05) Jone Kirubavathy, S; Velmurugan, R; Karvembu, R; Bhuvanesh, N S P; Israel V M V, Enoch; Mosae Selvakumar, P; Premnath, D; Chitra, S
    Novel Schiff bases derived from the treatment of mercapto-diamino pyrimidine with two different aldehydes are characterized using elemental analysis, single crystal X-ray diffraction and 1H NMR spectroscopy. The pharmacological action of the synthesized compounds viz., antimicrobial, anticancer and antitubercular activities is studied. The Schiff bases show a very good activity against various test pathogens. DNA and β-CD binding interactions of the compounds are studied using UV–Visible absorption and fluorescence spectral measurements. The binding constants of the compounds towards β-CD are in the order of 103 to 104. Molecular docking is done using MOE program on the 3D structure of the enzymes, viz., human thymidylate synthase complexed with dump and raltitrex, candida albicans N-myristoyltransferasepeptidic inhibitor, catalytic domain of protein kinase pKnb from mycobacterium tuberculosis in complex with mitoxantrone, pare, topoisomerase atpase inhibitor, E. coli and lactobacillus casdihydrofolatereductase. The MIC/IC50 values of the Schiff bases are compared with the glide scores from the molecular docking studies. The number of hydrogen bonding interactions between the Schiff bases and amino acid residues are also reported.
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    SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUATION OF RU(III) MERCAPTOPYRIMIDINE SCHIFF BASE COMPLEXES
    (Wiley, 2017-03-27) Jone Kirubavathy, S; Saranya, J; Sathya, N; Enoch, I V M V; Mosae Selvakumar, P; Chitra, S
    A new series of mercaptopyrimidine Ru(III) complexes were synthesized and characterized using various spectral techniques like single-crystal X-ray diffraction, Fourier transform infrared and NMR spectroscopies, thermogravimetric analysis and energy-dispersive X-ray analysis. The complexes were evaluated for their pharmacological activities like in vitro antimicrobial, anticancer, antituberculosis and antioxidant activities. The DNA binding of the complexes was investigated by absorption and emission spectral measurements which indicated that the complexes bind to DNA via intercalation, with molecular docking studies validating the results. DNA cleavage studies of the complexes were carried out.
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    STRUCTURAL, THEORETICAL INVESTIGATIONS AND BIOLOGICAL EVALUATION OF CU(II), NI(II) AND CO(II) COMPLEXES OF MERCAPTO-PYRIMIDINE SCHIFF BASES
    (Elsevier, 2017-11-05) Jone Kirubavathy, S; Chitra, S
    A new series of transition metal complexes of mercapto pyrimidine Schiff base complexes has been studied and characterized using various spectral techniques like single crystal XRD, FT-IR, electronic, EDX and TGA. The molecular properties of the ligand and the complexes have been derived from HOMO-LUMO calculations using Gaussian software. The biological evaluation of the ligands and the complexes has been studied and compared. The DNA binding studies of the complexes has been carried out and the binding constants are in the order of 104 M−1. The DNA cleavage activity of the complexes proves the mechanism of cleavage is through non-hydrolytic pathway.