Browsing by Author "JoneKirubavathy S"

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STRUCTURAL AND MOLECULAR DOCKING STUDIES OF BIOLOGICALLY ACTIVE MERCAPTOPYRIMIDINE SCHIFF BASES
(Elsevier, 2017-01-05) JoneKirubavathy S; Velmurugan R; Karvembu R; Bhuvanesh N S P; Enoch I V M N; MosaeSelvakumar 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.
STRUCTURAL, THEORETICAL INVESTIGATIONS AND BIOLOGICAL EVALUATION OF CU(II), NI(II) AND CO(II) COMPLEXES OF MERCAPTO-PYRIMIDINE SCHIFF BASES
(Elsevier, 2017-11-05) JoneKirubavathy 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.
STRUCTURAL, THEORETICAL INVESTIGATIONS AND BIOLOGICAL EVALUATION OF CU(II), NI(II) AND CO(II) COMPLEXES OF MERCAPTO-PYRIMIDINE SCHIFF BASES
(Journal of Molecular Structure, Elsevier, 2017) JoneKirubavathy 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 HOMOLUMO 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 M1 . The DNA cleavage activity of the complexes proves the mechanism of cleavage is through non-hydrolytic pathway
SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUATION OF CU(II), CO(III) AND FE(III) COMPLEXES OF 2-BENZOYL-3-(NITROPHENYL)QUINOXALINE
(International Journal of Pharmaceutical Sciences and Research, 2014-05-01) JoneKirubavathy S; Velmurugan R; Parameswari K; Chitra S
A new series of transition metal complexes of the type ML where M = Cu(II), Co(III) and Fe(III) and L = 2-benzoyl-3-(nitrophenyl)quinoxaline have been characterized and the structural features were arrived from the elemental analysis, magnetic susceptibility, molar conductance, FT- IR, UV-Vis and NMR spectral data. From the spectral measurements and magnetic susceptibility values a square planar geometry was proposed for Cu(II) complex and an octahedral geometry for Co(III) and Fe(III) complexes. The qualitative and quantitative antimicrobial activity test results proved that all the prepared complexes are very active especially against E. coli, S. aureus, C. albicans and A. niger.
SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUATION OF RU(III) MERCAPTOPYRIMIDINE SCHIFF BASE COMPLEXES
(Wiley, 2017-03-27) JoneKirubavathy S; Saranya J; Sathya N; Enoch I V M V; MosaeSelvakumar P; Chitra S
A new series of mercaptopyrimidineRu(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.
SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL INVESTIGATIONS OF NOVEL SCHIFF BASE LIGANDS CONTAINING IMIDAZOLINE MOIETY AND THEIR CO(II) AND CU(II) COMPLEXES
(Journal of Molecular Structure, Elsevier, 2018) Radha V.P; JoneKirubavathy S; Chitra S
Novel imidazoline based Schiff base ligands L1 and L2 were synthesized from o-phenylenediamine/o-aminophenol with creatinine. The ligands were complexed with Co(II) and Cu(II) by direct reaction with metal salts. The synthesized ligands and the metal complexes were characterized by elemental analysis, FT-IR, 1H NMR, mass, electronic, thermal analyses, conductivity and magnetic susceptibility measurements. The conductivity measurements showed the non-electrolytic nature of the complexes. The thermogravimetric analyses confirmed the presence of lattice and coordinated water molecules in the complexes. The DFT calculations were carried out at B3LYP/6- 31G(d,p) level for the determination of the optimized structure of the ligands. The synthesized ligands and the metal complexes were screened for their antimicrobial activity against two gram positive bacteria (Staphylococcus aureus and Bacillus subtilis) and two gram negative bacteria (Escherichia coli and Pseudomonas aeruginosa) and two fungal strains (Aspergillusniger and Candida albicans). The outcomes revealed that the metal complexes showed pronounced activity than the ligands
SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL INVESTIGATIONS OF NOVEL SCHIFF BASE LIGANDS CONTAINING IMIDAZOLINE MOIETY AND THEIR CO(II) AND CU(II) COMPLEXES
(Elsevier, 2019-08-05) Radha V.P; JoneKirubavathy S; Chitra S
Novel imidazoline based Schiff base ligands L1 and L2 were synthesized from o-phenylenediamine/o-aminophenol with creatinine. The ligands were complexed with Co(II) and Cu(II) by direct reaction with metal salts. The synthesized ligands and the metal complexes were characterized by elemental analysis, FT-IR, 1H NMR, mass, electronic, thermal analyses, conductivity and magnetic susceptibility measurements. The conductivity measurements showed the non-electrolytic nature of the complexes. The thermogravimetric analyses confirmed the presence of lattice and coordinated water molecules in the complexes. The DFT calculations were carried out at B3LYP/6-31G(d,p) level for the determination of the optimized structure of the ligands. The synthesized ligands and the metal complexes were screened for their antimicrobial activity against twogram positive bacteria (Staphylococcus aureus and Bacillus subtilis) and two gram negative bacteria (Escherichia coli and Pseudomonas aeruginosa) and two fungal strains (Aspergillus niger and Candida albicans). The outcomes revealed that the metal complexes showed pronounced activity than the ligands
SYNTHESIS, CHARACTERIZATION, SINGLE CRYSTAL XRD AND PHARMACOLOGICAL EVALUATION OF CU(II), CO(II), NI(II) AND ZN(II) COMPLEXES OF 2,3-DIFURYLQUINOXALINE
(Journal of Chemical and Pharmaceutical research, 2015) JoneKirubavathy S; Velmurugan R; Parameswari K; Chitra S
The transition metal complexes Cu(II), Co(II), Ni(II) and Zn(II) of 2, 3-difuryl quinoxaline have been synthesized and characterized by various physico-chemical techniques viz. elemental analysis, magnetic moment, IR, NMR, TGA, Single crystal XRD and electronic studies. The complexes have found a stoichiometry of 1:2 (M : L), wherein nitrogen in the quinoxaline ring and oxygen in the furyl ring is co-ordinated to the metal. These studies revealed an octahedral geometry for Cu(II) and Co(II) complexes and a square planar geometry for Ni(II) and Zn(II) complexes. The ligand and its complexes were screened for their antibacterial activity against gram positive bacteria and gram negative bacteria namely B. subtilis, S. aureas, E. coli , K. pneumoniea respectively by the disc diffusion method and antifungal activity against M. rubram, A. niger and C. albicans and found to be good. The in-vitro anti cancer activity of the single crystal 2, 3-difurylquinoxaline and its Co(II) complex was screened against the human breast cancer cell line HeLa and the IC50 values are 90.19 and 20.25µg/ml respectively
SYNTHESIS, CHARACTERIZATION, SINGLE CRYSTAL XRD, IN VITRO ANTIMICROBIAL AND CYTOTOXICITY STUDY OF TRIS(ETHYLENEDIAMINE)COBALT(III)CHLORIDE OXALATE TRIHYDRATE
(Arabian Journal of Chemistry, Elsevier, 2019) JoneKirubavathy S; Velmurugan R; Parameswari K; Chitra S
The complex tris(ethylenediamine)cobalt(III)chloride oxalate trihydrate [Co(en)3] Cl(C2O4)Æ3H2O crystallizes in the monoclinic space group C2/c with the following unit cell parameters a = 19.9318 (13), b = 9.3344 (4), c = 19.0881 (13) A˚ b = 96.846(3), Z = 8. The crystal structure was solved by direct methods and refined by full matrix least squares procedures to a final R value of 0.0314 for 4330 observed reflections. The reported cobalt complex is six co-ordinated through amine nitrogen with distorted octahedral geometry. There are uncoordinated chloride and oxalate ions along with the water molecules. In-vitro antimicrobial activity was studied against various test organisms and found to be good. From in-vitro cytotoxic activity of the synthesized complex, the IC50 value was found to be 55.85 lg/ml
SYNTHESIS, STRUCTURE, AND PHARMACOLOGICAL EVALUATION OF CO(III) COMPLEX CONTAINING TRIDENTATE SCHIFF BASE LIGAND
(Springer, 2015-05-07) JoneKirubavathy S; Velmurugan R; Karvembu R; Bhuvanesh N S P; Parameswari K; Chitra S
A Co(III) Schiff base complex with the formula [Co(L)2]Cl • H2O (I) (L = monoanionic tridentate Schiff base ligand derived from salicylaldehyde and ethylene diamine) has been synthesized and characterized by elemental analysis and spectroscopic techniques. The structure of I was confirmed by single crystal X-ray diffraction studies (CIF file CCDC no. 1009967), which showed the presence of two Schiff base molecules in an octahedral fashion. The complex has been screened for its in vitro antibacterial and anticancer activities. Complex I was found to be more active in anti-microbial and anti-cancer activity than the ligand.