Browsing by Author "Vernekar, Beena K."

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    Crystal structure, biological and docking studies of solvothermally isolated novel Schiff base
    (Elsevier, 2023) Vernekar, Beena K.; Kotkar, Gayatri D.; D'souza, Luann R.; Hathwar, Venkatesha R.; Dhuri, Sunder N.
    Solvothermal condensation of 4-hydroxy-3-methoxy benzaldehyde and ethylenediamine resulted in single crystals of the novel Schiff base N,N'-Bis(4-hydroxyl-3-methoxybenzylidene)ethane-1,2-diamine (H2L) while the conventional method yielded microcrystalline H2L. Single crystals of H2L were characterized by various techniques, including single crystal X-ray diffraction. The structural analysis revealed crystallization of H2L in the monoclinic P21 space group with z = 4 and z′ = 2 indicating the presence of two independent H2L molecules in the asymmetric unit of the crystal structure connected by O6-H6…N2 weak contacts involving H and N atoms of the hydroxyl and amine groups respectively. The biological activities, namely DNA binding and cell viability studies of H2L, were performed. H2L exhibited potent activity against mushroom tyrosinase enzyme. In this work, in-silico docking studies have been conducted to evaluate the effective binding modes of H2L with 2y9x mushroom tyrosinase protein. The docking studies revealed minimum binding energy of -6.43 kcal mol−1 for H2L compared to the value of -3.64 kcal mol−1 for standard Kojic acid. The antibacterial performance of H2L was tested, and the results are presented.
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    ESR Spectral Characterisation of Mn doped Zn (II) Trisethylenediamine Sulfidometalate Complexes
    (Blue Eyes Intelligence Engineering and Sciences Publication, 2019) Vernekar, Beena K.
    Aqueous reaction of Zn(II) and Mn(II) salts with ammonium tetrasulfidometalate (NH4)2[MS4] (M = Mo, W) in the presence of ammonia or ethane 1,2-diamine (en) or propane 1,2-diamine (1,2-pn) results in the formation of [M'(L)n][MS4] (M’ = Zn or Mn; L = NH3 or en or 1,2-pn). Using this strategy, Mn doped Zn complex of formula [Zn0.99Mn0.01(en)3][MS4], which exhibits characteristic hyperfine ESR spectra have been synthesized. The synthetic aspects, spectral and thermal characterization are described.
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    Interaction of metal ions with Schiff bases having N2O2 donor sites: Perspectives on synthesis, structural features, and applications
    (Elsevier, 2023) Vernekar, Beena K.; Sawant, Pradnya S.
    Metal Schiff base complexes are versatile platforms for the development of potential catalysts, potent biomaterials, or luminescent compounds. Transition metals possess a diverse array of properties that can be manipulated to yield promising candidates for the future in various industrial applications. Metal Schiff base complexes represent a class of compounds that have become a field of immense interest because of their intriguing chemical and physical properties and their wide range of applications in several scientific fields. The reaction of transition metal elements with a polydentate Schiff base ligand to form metal complexes offers a good platform for combining the chemical, electronic, magnetic, optical, and redox properties of metal complexes with those of the organic materials, generating new functional materials with useful mechanical, catalytic, thermal and chemical, optoelectronic, structural and magnetic properties. The transition metal complexes can often mimic biological sites; they are, therefore, of great interest as enzyme models. This review discusses the structural features of metal complexes of the first series of transition metals with Schiff bases as ligands having N2O2 coordination sites. Further perspectives concerning the synthesis, structural aspects, characterization, and applications are presented.
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    Weakly antiferromagnetic vanillin and acetate bridged dinuclear Ni(II) compound exhibiting catecholase-like activity and biological properties
    (Royal Society of Chemistry, 2024) Vernekar, Beena K.; Harmalkar, Nikita N.; Gaonkar, Sanket K.; Sannigrahi, Jhuma; Dhuri, Sunder N.
    A dinuclear nickel compound that features vanillin (van) and acetate (OAc) bridging ligands, [Ni sub(2)(Mu-van) sub(2)(Mu-OAc)(NCS) sub(3)(H sub(2)O)].5H sub(2)O 1, was synthesized and characterized using various techniques. Crystal structure analysis revealed a pair of Ni(II) ions bridged by an acetate anion through a Mu sub(2)-Eta sup(1):Eta sup(1) coordination mode. At the same time, vanillin bridges both nickel(II) centers through phenolic oxygen, separating the two Ni ions by a distance of 3.001(7) angstrom. The temperature-dependent magnetism indicates weak antiferromagnetic behaviour in compound 1, following the Curie-Weiss law with Curie constant C = 1.0145 cm sup(3) K mol sup(-1) and Weiss constant Theta = -4.1 K. Compound 1 was evaluated for its ability to mimic the catechol oxidase enzyme using 3,5-di-tert-butylcatechol as a model substrate with a K sub(cat) value of 157.1 x 102 h sup(-1). Furthermore, compound 1 was tested for its cytotoxicity against HepG2 cancer cells and DNA cleavage properties.