Theoretical, in Vitro Antiproliferative, and in Silico Molecular Docking and Pharmacokinetics Studies of Heteroleptic Nickel(II) and Copper(II) Complexes of Thiosemicarbazone-Based Ligands and Pefloxacin.

Twelve new heteroleptic nickel(II) and copper(II) complexes of the type [M(L )(Pfx) ] (1-12), where L =2-benzylidenehydrazinecarbothioamide (L ), 2-benzylidene-N-methylhydrazinecarbothioamide (L ), 2-benzylidene-N-phenylhydrazinecarbothioamide (L ), 2-(4-methylbenzylidene)hydrazinecarbothioamide (L ), 2-(4-methylbenzylidene)-N-methylhydrazinecarbothioamide (L ) and 2-(4-methylbenzylidene)-N-phenylhydrazinecarbothioamide (L ), Pfx=pefloxacin and M=Ni(II) or Cu(II) have been synthesised, and their structures were confirmed by different spectral techniques. The spectral data and density functional theory (DFT) calculations supported the bonding of pefloxacin drug molecule via one of the carboxylate oxygen atoms and the pyridone oxygen atom, and the thiosemicarbazone ligand via the imine nitrogen and the thione sulfur atoms with the metal(II) ion, forming distorted octahedral geometry. In vitro antiproliferative activity of the synthesized complexes was evaluated against three human breast cancer (T47D, estrogen negative (MDA-MB-231) and estrogen positive (MCF-7)) as well as non-tumorigenic human breast epithelial (MCF-10a) cell lines, which showed the higher activity for the copper(II) complexes.

In vitro anti-proliferative, and in silico ribonucleotide reductase and pharmacokinetics studies of heteroleptic silver(I), nickel(II) and copper(II) complexes of 4-methyl-3-thiosemicarbazones and ibuprofen.

Objectives: The present research focuses on the in vitro anti-proliferative, and in silico ribonucleotide reductase and pharmacokinetics studies of twelve heteroleptic metal complexes of the general formulae [Ag(L)(ibu)] (1-4) and [M(L)(ibu)] (5-12), where L = 2-(1-(4-substitutedphenyl)ethylidene)-N-methylhydrazinecarbothioamide, ibu = non-steroidal anti-inflammatory drug (ibuprofen), and M = Cu(II) and Ni(II).

Methods: Various spectroscopic techniques were used to authenticate the structure of the synthesized complexes. UV-Vis and cyclic voltammetry techniques were used to analyse the stability and the reducing ability of the complexes.

First principles study on thickness dependent structural and electronic properties unveiling the growth and stability of 2D layered II-VI semiconducting compounds.

By employing first principles density functional theory calculations on thickness dependent structural and electronic properties of (0001) surface slabs of wurtzite MX compounds, our study demonstrated the possibility of the existence of 2D layered materials from II-VI group traditional semiconducting compounds that are widely used in various fields. Our calculations revealed that (0001) surface slabs of wurtzite ZnO and CdO compounds prefer to stabilize as sp hybridized - atomically thin graphitic layers as observed in earlier work, which are separated by van der Waals distances, when compared to the respective wurtzite slabs. On the other hand, for surface slabs of other ZnX and CdX (X = S, Se, Te) compounds, sp hybridized bilayers, which comprise an X-Zn(Cd)-Zn(Cd)-X structural arrangement, are energetically stable until certain thicknesses of the slabs.

The role of defects presenting in graphitic SiC sheets and their consequences in the exfoliation of layers - a first principles approach.

Recently, there has been a growing interest in exploring new 2D nanostructures, due to their unique electronic and optical properties. An atomically thin SiC sheet, which has a honeycomb structure similar to BN, as well as being a direct band gap semiconductor, is one such candidate. Despite several theoretical reports predicting the structural and dynamical stability of 2D SiC nanostructures, few experimental reports have been reported so far.