Multispectroscopic DNA interaction and Docking studies

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The Nickel (II) complexes [Ni(Cl)2(metf)(o‐phen)] (1), [Ni(Cl)2(metf)(opda)] (2), [Ni(Cl)2(metf)(en)](3), [Ni(Cl)2(metf)(2,2'‐bipy)](4), (metf = metformin, o‐phen = ortho‐phenanthroline, opda = ortho‐phenylenediamine, en = ethylenediamine, 2–2′ bipy = 2–2′ bipyridyl) were synthesized and characterized using LC–MS, elemental analysis, molar conductance measurements, TGA‐DTA, IR spectroscopy, magnetic moment measurements and electronic spectroscopy. The central Ni2+ was found to be in octahedral geometry. The DNA interaction of these complexes have been studied by UV–visible absorption studies, fluorescence emission technique and viscosity measurement. The complexes showed absorption hyperchromism in UV–visible spectra with calf thymus DNA. The binding constants from UV–visible absorption studies were 7.42 × 104, 0.74 × 104, 3.19 × 104, 5.9 × 104 M−1 for 1, 2, 3 and 4, respectively and Stern‐Volmer quenching constants from fluorescence studies were 0.16, 0.41, 0.23, 0.18, respectively. Viscosity measurements revealed that the binding of the complexes with DNA could be surface binding, mainly due to groove binding. The highest DNA cleavage activity of the complexes is recorded for complex 1. The complexes were docked in to B‐DNA sequence, 5′(D*AP*CP*CP*GP*AP*CP* GP*TP*CP*GP*GP*T)‐3′ retrieved from protein data bank (PDB ID: 423D), using Discovery Studio 2.1 software. C Docker Intectraction energy of 1, 2, 3 and 4 complexes is 32.027, 31.427, 35.393 and 30.521 respectively. The highest docking score is seen for complex 3.

E_{g} = E_{LUMO} - E_{HOMO}

χ = - \frac{E_{HOMO} + E_{LUMO}}{2}

η = \frac{E_{LUMO} - E_{HOMO}}{2}

σ = \frac{1}{η}

π = - χ

S = \frac{1}{2 η}

ω = \frac{π^{2}}{2 η}

Δ N_{\max} = - \frac{π}{η}

…”

Section: Resultsmentioning

confidence: 99%

Water Soluble Nickel – metformin ternary complexes: Thermal, DNA binding and molecular docking studies

Rajeshwari

Vasantha

Kumar

et al. 2019

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“…The molecules were built with the Perkin Elmer ChemBio Draw and optimized utilizing Perkin Elmer ChemBio3D software . Geometrical structures of the metal complexes 1, 2, 3 were calculated by optimizing their bond lengths, bond angels and torsional angles.…”

Section: Resultsmentioning

confidence: 99%

“…Metformin and its ternary complexes have received less attention in spite of their potential metal binding properties and promising applications. From our laboratories, we recently reported the synthesis, characterization and DNA binding studies of cobalt (II), copper (II) and oxovanadium (IV) complexes containing metformin as primary ligand and α‐diimine/α‐diamine as auxiliary ligands . In continuation, in this article, we report synthesis, characterization, DNA binding, light switching, photocleavage, B‐DNA docking studies of chromium (III) complexes of metformin with bipy/opda/phen as secondary ligand.…”

Section: Introductionmentioning

confidence: 99%

Chromium‐metformin ternary complexes: Thermal, DNA interaction and Docking studies

Shekhar

Vasantha

Kumar

et al. 2019

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Three chromium ternary complexes with metformin (met) as a primary ligand and bipyridine (bipy) or ortho‐phenylenediamine (opda) or ortho‐phenanthroline (phen) as secondary ligand were synthesized. These complexes [Cr (Cl)2(Hmet)(bipy)]‐(1), [Cr (Cl)2(Hmet)(opda)]‐(2) and [Cr (Cl)2(Hmet)(phen)]‐(3) were characterized by LC–MS, elemental analysis, molar conductance, thermal analysis, infrared spectroscopy, electronic spectroscopy. The geometrical structures have been found to be octahedral. Degradation pattern of the compounds is shown by thermal studies. The Kinetic parameters‐ energy of activation (Ea), enthalpy (ΔH), entropy (ΔS) and free energy changes (ΔG) have been determined by thermogravimetric data. Coats‐Redfern integration method with thirteen kinetic models was used to calculate the kinetic and thermodynamic parameters for the degradation of all the complexes. The stabilities of the complexes were obtained from their molecular orbital structures from which the quantum chemical parameters were calculated using the HOMO‐LUMO energies. UV–Visible absorption, fluorescence, and viscosity measurements have been conducted to assess the interaction of the complexes with CT DNA. The complexes showed absorption hyperchromism in its UV–Vis spectrum with DNA. The binding constants Kb from UV–Vis absorption studies were 3.1x104, 4.4x104, 5x104 M−1 for 1, 2, 3 respectively and Stern–Volmer quenching constants (Ksq) from fluorescence studies were 0.137, 0.532, 0.631 for 1, 2, 3 respectively. Finally, viscosity measurements revealed that the binding of the complexes with CT‐DNA could be surface binding, mainly due to groove binding. The activity of complexes towards DNA cleavage decrease in the order of 3 > 2 > 1.The light switching properties of the complexes were also evaluated. The complexes were docked in to B‐DNA sequence, 5′(D*AP*CP*CP*GP*AP*CP*GP*TP*CP*GP*GP*T)‐3′ retrieved from protein data bank (PDB ID: 423D), using Discovery Studio 2.1 software.

“…From our laboratories, we published the preparation, characterization, and DNA interaction studies of various ternary metformin complexes of different transition elements. [ 15–19 ]…”

Section: Introductionmentioning

confidence: 99%

“…From our laboratories, we published the preparation, characterization, and DNA interaction studies of various ternary metformin complexes of different transition elements. [15][16][17][18][19] For the present investigation, we synthesized and characterized ternary complexes of cobalt, nickel, and copper with medicinal drug metformin as primary ligand and ethylenediamine as ancillary ligand. The aim of the paper is to focus on thermal, in vitro DNA binding, in silico molecular docking, and in vivo antihyperglycemic studies.…”

Section: Introductionmentioning

confidence: 99%

Ternary Cobalt(II), Nickel(II), and Copper(II) complexes containing metformin and ethylenediamine: Synthesis, characterization, thermal, in vitro DNA binding, in silico molecular docking, and in vivo antihyperglycemic studies

Rajeshwari

Lakshmi

Archana

et al. 2020

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Three new water soluble ternary metal complexes, [Co(metf)(en)2]Cl2(1), [Ni(metf)(en)2]Cl2(2), and [Cu(metf)(en)2]Cl2(3), (Metf = metformin, en = ethylenediamine), were synthesized and characterized, and pharmacodynamic evaluation was reported. From the spectral analysis, octahedral geometry was proposed to all the three metal complexes. The Kinetic parameters have been determined by thermogravimetric data using Coats‐Redfern method. The stability of the complexes was obtained from their molecular orbital structures from which the quantum chemical parameters were calculated using the highest occupied molecular orbital (HOMO)‐lowest unoccupied molecular orbital (LUMO) energies. The DNA binding studies of these complexes were explored by absorption, emission, and viscosity. Groove mode of surface binding of these complexes with DNA was explained by viscosity studies. Nuclease activity exhibited by these complexes on pUC19 DNA was experimented by agarose gel electrophoresis. Discovery Studio 2.1 software was used for docking studies of these complexes into B‐DNA sequence, 5′(D*AP*CP*CP*GP*AP*CP*GP*TP*CP*GP*GP*T)‐3′ retrieved from protein data bank (PDB ID: 423D). The maximum score is seen for complex 1. The antihyperglycemic activity of these complexes was studied in streptozotocin (STZ)‐diabetic rats. The substantial increase in the antihyperglycemic activity of the complexes is seen when compared with pure drug. The maximum antihyperglycemic activity is recorded for complex 1.