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Öğe Addition of tetraethylthiuram disulfide to antimony(III) iodide; synthesis, characterization and biological activity(Elsevier Science Sa, 2016) Urgut, O. S.; Öztürk, İbrahim İsmet; Banti, Christina N.; Kourkoumelis, Nikolaos; Manoli, Maria; Tasiopoulos, Anastasios J.; Hadjikakou, Sotiris K.Three new antimony(III) iodide complexes with the N,N-diethylcarbamodithioic acid of formulae {[(SbI(Et2DTC)(2))(I-2)](n)} (1), {[(Sb(Et2DTC)(2))(4) (SbI6) (I-3)](n)} (2) and {[SbI(Et2DTC)(2)](2)} (3), (Et2DTCH: N,N-diethylcarbamodithioic acid, C5H11NS2) were synthesized from the reaction of antimony(III) iodide with tetraethylthiuram disulfide in 1: 1 stoichiometry. The complexes 1-3 were characterized by melting point, elemental analysis, FT-IR spectroscopy, Raman spectroscopy, H-1, C-13 NMR spectroscopy and Thermal Gravimetry-Differential Thermal Analysis (TG-DTA). Moreover, crystal structures of complexes 1-3 were determinated with single crystal X-ray diffraction analysis. Complexes 1-3 derived from ligand reduction with concomitant degradation of the tetraethylthiuram disulfide to dithiocarbamates. Complexes 1 and 2 are polymer but complex 3 is dimmer. Complex 1 consists of two residues, [SbI (Et2DTC)(2)] and [I-2], while 2 consists of three residues, four cationic [Sb(Et(2)dtc)(2)](+), one [SbI6](3-) and one [I-3](-) counter anion. Complexes 1-3 were evaluated for their in vitro cytotoxic activity against human breast adenocarcinoma (MCF-7) and human cervix adenocarcinoma (HeLa) cells. Structure Activity Relationship (SAR) studies reveal that the high activity of the complexes is positively correlated with the low H-all atoms intermolecular contacts. (C) 2016 Elsevier B.V. All rights reserved.Öğe Antimony(III) halide compounds of thioureas: Structures and biological activity(Pergamon-Elsevier Science Ltd, 2014) Han, A.; Öztürk, İbrahim İsmet; Banti, Christina N.; Kourkoumelis, Nikolaos; Manoli, Maria; Tasiopoulos, Anastasios J.; Hadjikakou, Sotiris K.Antimony(III) halide compounds (SbX3, X = Cl and Br) of thioureas; tetramethylthiourea (TMTU), N,N'-diethylthiourea (DETU) and 1,3-diisopropy1-2-thiourea (DIPTU) of formulae {[SbCl3(TMTU)](n)} (1), {[SbBr3(TMTU)](n)} (2), {[mer-SbCl3(DIPTU)(3))] [fac-SbCl3(DIPTU)(3)] C6H6} (3) and {[SbBr2(DETU)(2)](+)center dot Br-}(n) (4) were synthesized. The complexes were characterized by their melting point, elemental analysis, FT-IR spectroscopy, FT-Raman spectroscopy, H-1 and C-13 NMR spectroscopy and Thermal Gravimetry-Differential Thermal Analysis (TG-DTA). The crystal and molecular structures of complexes 2-4 were determined with single crystal X-ray diffraction analysis. Compounds 1 and 2 are polymers with pseudo-trigonal bipyramidal (Psi-TBP) geometry in each monomeric unit. Compound 3 is a monomer with octahedral (Oh) geometry around Sb(III). Two different coordination modes of the ligands around antimony ions are observed in 3 forming two units. One with meridional orientation and the other with facial one. This complex is the first example of polymeric antimony(III) where two sequential antimony atoms have two different coordination modes. Two sulfur atoms and two bromines form a pseudotrigonal bipyramidal cationic [SbBr2(L)(2)](+) part with a bromide as counter anion in complex 4. Complexes 1-4 and their ligands were evaluated for their in vitro cytotoxic activity against human breast adenocarcinoma (MCF-7) and human cervical adenocarcinoma (HeLa) cells. Principal components analysis (PCA) was performed to discriminate the significant physicochemical molecular descriptors while regression analysis successfully relates the experimental inhibitory concentrations, (IC50) to the independent variables indexed by PCA. (C) 2014 Elsevier Ltd. All rights reserved.Öğe Interaction of antimony(III) chloride with thiourea, 2-mercapto-5-methyl-benzimidazole, 3-methyl-2-mercaptobenzothiazole, 2-mercaptopyrimidine, and 2-mercaptopyridine(Taylor & Francis Ltd, 2011) Öztürk, İbrahim İsmet; Kourkoumelis, Nikolaos; Hadjikakou, Sotiris K.; Manos, Manolis; Tasiopoulos, Anastasios J.; Butler, Ian; Hadjiliadis, NickNew antimony(III) chloride complexes with heterocyclic thioamides, thiourea (TU), 2-mercapto-5-methyl-benzimidazole (MMBZIM), 3-methyl-2-mercaptobenzothiazole (MMBZT), 2-mercaptopyrimidine (PMT), 2-mercaptopyridine (PYT) of formulae [SbCl3(TU)(2)] (1), [SbCl3(MMBZIM)(2)] (2), [SbCl3(MMBZT)(2)] (3), [SbCl3(PMT)(2)] (4), [SbCl3(mu(2)-S)(PYT)(2)] (5) were synthesized and characterized by elemental analysis, FT-IR and FT-Raman spectroscopies, and TG-DTA analysis. The crystal structure of 5 was also determined by X-ray diffraction. [C10H10Cl3N2S2Sb] (5) crystallizes in space group C2/c, with a = 25.0169(10) angstrom, b = 9.7952(3) angstrom, c = 12.9329(5) angstrom, beta = 109.702(4)degrees, and Z = 8. Crystals of 5 grown from acetonitrile solutions adopt a square-pyramidal geometry. The equatorial plane is formed by three chlorides and one sulfur atom from the thione ligand while the second sulfur is axial. The complexes were evaluated for their biological activities and compared with [SbCl3(MMI)(2)] (6) (MMI = 2-mercapto-1-methylimidazole) and other isostructural ones. The complexes showed moderate cytostatic activity against murine leukemia cells (L1210), murine mammary carcinoma cells (FM3A), human T-lymphocyte (Molt4/C8, CEM), and human cervix carcinoma (HeLa) cells. The chloro and iodo derivatives show better cytostatic activity than the bromo ones.Öğe New antimony(III) halide complexes with dithiocarbamate ligands derived from thiuram degradation: the effect of the molecule's close contacts on in vitro cytotoxic activity(Elsevier, 2016) Urgut, O. S.; Öztürk, İbrahim İsmet; Banti, Christina N.; Kourkoumelis, Nikolaos; Manoli, Maria; Tasiopoulos, Anastasios J.; Hadjikakou, Sotiris K.Antimony(III) halide complexes of the formulae {[SbBr(Me2DTC)(2)](n)} (1), {[SbI(Me2DTC)(2)](n)} (2) and {[(Me2DTC)(2)Sb(mu(2)-I)Sb(Me2DTC)(2)](+)center dot I-3(-)} (3) (Me2DTC = dimethyldithiocarbomate) were synthesized from SbX3, (X = Br or I) and tetramethylthiuram monosulfide (Me(4)tms) or tetramethylthiuram disulfide (Me(4)tds). The complexes were characterized by melting point (m.p.), elemental analysis (e.a.), Fourier-transform InfraRed (FT-IR), Fourier-transform Raman (FT-Raman), Nuclear Magnetic Resonance (H-1,C-13-NMR) spectroscopy and Thermogravimetric-Differential Thermal Analysis (TG-DTA). Crystal structures of complexes 1-3 were determined with single crystal X-ray diffraction analysis. Complexes 1 and 2 are polymers with distorted square pyramidal (SP) geometry in each monomeric unit, whereas complex 3 is ionic, containing an iodonium linkage SbI+-Sb and an I-3(-) counter anion; to the best of our knowledge, this is the first ionic antimony(III) iodide complex. The in vitro cytotoxic activity of 1-3 against human adenocarcinoma cells: breast (MCF-7) and cervix (HeLa) cells and non-cancerous cells: MRC-5 (normal human fetal lung fibroblast cells) was evaluated with trypan blue (TB) and sulforhodamine B (SRB) assays. Among antimony(III) compounds with sulfur containing ligand, those of dithiocarbamates exhibit significant cytotoxic activity. Hirshfeld surface volumes were analyzed to clarify the nature of the intermolecular interactions by the 2D fingerprint plot. Molecules with lower H-all atoms intermolecular interactions exhibit the higher activity against MCF-7 cells. The in vivo genotoxicity of 1-3 was evaluated by the mean of Allium cepa test. Alterations in the mitotic index values due to the chromosomal aberrations were observed in the case of complexes 2 and 3. Since, no such alteration is caused by 1, it makes this compound candidate for further study as potential drug. (C) 2015 Elsevier B.V. All rights reserved.Öğe Novel bismuth compounds: synthesis, characterization and biological activity against human adenocarcinoma cells(Royal Soc Chemistry, 2016) Arda, M.; Öztürk, İbrahim İsmet; Banti, Christina N.; Kourkoumelis, Nikolaos; Manoli, Maria; Tasiopoulos, Anastasios J.; Hadjikakou, Sotiris K.Five new bismuth(III) halide compounds (BiX3, X = Br or I) of formulae {[BiBr(Me2DTC)(2)](n)} (1), {[BiBr2(Et2DTC)](n)} (2), {[BiI2(Me2DTC)](n)} (3), {[BiI(Et2DTC)(2)](n)} (4) and {[BiI(mu(2)-I)(Et2DTC)(2)](2)}(n) (5) (Me2DTCH = dimethyldithiocarbamate, C3H7NS2 and Et2DTCH = diethyldithiocarbamate, C5H11NS2) were synthesized from the reactions between bismuth(III) bromide (BiBr3) or bismuth(III) iodide (BiI3) with tetramethylthiuram monosulfide (Me(4)tms), tetramethylthiuram disulfide (Me(4)tds) or tetraethylthiuram disulfide (Et(4)tds). The complexes were characterized by melting point, elemental analysis, FT-IR spectroscopy, Raman spectroscopy, H-1, C-13 NMR spectroscopy and Thermal Gravimetry-Differential Thermal Analysis (TG-DTA). Moreover, the crystal structures of 1-5 were determined with single crystal X-ray diffraction analysis. The ligands of compounds 1-5 were derived from reduction with concomitant degradation to dithiocarbamates. Complexes 1-4 are polymers, whereas complex 5 is a dimer, built up from monomeric units with square pyramidal (SP) geometry (1, 4 and 5) and pentagonal bipyramidal geometry (2 and 3) around the bismuth center. Complexes 1-5 were evaluated for their in vitro cytotoxic activity against human adenocarcinoma breast (MCF-7) and cervix (HeLa) cells. The toxicity on normal human fetal lung fibroblast cells (MRC-5) is also evaluated. Since estrogen receptors (ERs) are located in MCF-7, in contrast to HeLa cells, the estrogenic effect of 1-5 on MCF-7 cells was studied by means of a methylene blue assay. Hirshfeld surface volumes were analyzed to clarify the nature of the intermolecular interactions. Molecules with lower H-all atoms inter-molecular interactions tend to exhibit higher activity against both MCF-7 and HeLa cells. Structure-activity relationship (SAR) studies were performed for these complexes using 2D topological based disparity analysis. This finding underlines the significance of the halogen atoms in the coordination sphere of the metal ion.Öğe QSAR studies on antimony(III) halide complexes with N-substituted thiourea derivatives(Pergamon-Elsevier Science Ltd, 2017) Öztürk, İbrahim İsmet; Yarar, S.; Banti, Christina N.; Kourkoumelis, Nikolaos; Chrysouli, M. P.; Manoli, Maria; Hadjikakou, Sotiris K.The synthesis, characterization and biological studies of three novel antimony(III) complexes (SbX3, X = Cl and Br) with N-substituted thioureas; N,N-dimethylthiourea (DMTU) and N,N-diethylthiourea (DETU) of formulae [fac-SbCl3(DMTU)(3)] (1), Imer-SbBr3(DMTU)(3)] (2) and b,c,d-ClSbCl3(DETU)(2)] (3) are reported. The compounds were characterized by melting point (m.p.), elemental analysis (e.a.), molar conductivity, FT-IR, FT-Raman, H-1, C-13 NMR, UV-Vis spectroscopic techniques and Thermogravimetric-Differential Thermal Analysis (TG-DTA). The crystal structures of complexes were also determined by X-ray diffraction. Complexes 1 and 2 are monomers with octahedral (Oh) geometry around the metal ion, which is formed by three sulfur and three halide atoms. However the coordination mode of the ligands varied around the metal centers. Thus, 1 possesses the facial isomeric form, while 2 the meridional form. In case of 3 two sulfur atoms from thiourea ligands and three chlorides form a trigonal pyramidal geometry b,c, d-C1-[SbCI3(DETU)(2)] which finally turns to be a polymeric one through-C1 bonds and Oh geometry around each Sb ion. A chloride counter anion neutralizes the whole complex. Complexes 1-3 were evaluated for their in vitro cytotoxic activity against human breast (MCF-7) and cervix (HeLa) adenocarcinoma cells. The toxicity of the complexes was studied against human fetal lung fibroblast cells (MRC5). The apoptotic type of the cells death was confirmed by cell cycle arrest. The influence of 1-3 upon the catalytic peroxidation of linoleic acid to hyperoxolinoleic acid by the enzyme lipoxygenase (LOX) was kinetically studied. QSAR study reveals a linear correlation between experimental and calculated IC50 values. The model predict the activity of Sb complexes successfully, if log(IC50) > 0. (C) 2016 Elsevier Ltd. All rights reserved.Öğe Recent advances on antimony(III/V) compounds with potential activity against tumor cells(Elsevier Science Inc, 2015) Hadjikakou, Sotiris K.; Öztürk, İbrahim İsmet; Banti, Christina N.; Kourkoumelis, Nikolaos; Hadjiliadis, N.Antimony one of the heavier pnictogens, has been in medical use against microbes and parasites as well. Antimony-based drugs have been prescribed against leishmaniasis since the parasitic transmission of the tropical disease was understood in the beginning of the 20th century. The activity of arsenic against visceral leishmaniasis led to the synthesis of an array of arsenic-containing parasitic agents, among them the less toxic pentavalent antimonials: Stibosan, Neostibosan, and Ureastibamine. Other antimony drugs followed: sodium stibogluconate (Pentostam) and melglumine antimoniate (Glucantim or Glucantime); both continue to be in use today despite their toxic side effects and increasing loss in potency due to the growing resistance of the parasite against antimony. Antimony compounds and their therapeutic potentials are under consideration from many research groups, while a number of early reviews recording advances of antimony biomedical applications are also available. However, there are only few reports on the screening for antitumor potential of antimony compounds. This review focuses upon results obtained on the anti-proliferative activity of antimony compounds in the past years. This survey shows that antimony(III/V) complexes containing various types of ligands such as thiones, thiosemicarbazones, dithiocarbamates, carboxylic acids, or ketones, nitrogen donor ligands, exhibit selectivity against a variety of cancer cells. The role of the ligand type of the complex is elucidated within this review. The complexes and their biological activity are already reported elsewhere. However quantitative structure-activity relationship (QSAR) modeling studies have been carried out and they are reported for the first time here. (C) 2015 Elsevier Inc. All rights reserved.Öğe Study on single crystal structure of the antimony(III) bromide complex with 3-methyl-2-mercaptobenzothiazole and biological activity of some antimony(III) bromide complexes with thioamides(2012) Öztürk, İbrahim İsmet; Metsios, A.K.; Filimonova Orlova, Sofiye; Kourkoumelis, Nikolaos; Hadjikakou, Sotiris K.; Manos, Manolis; Hadjiliadis, NickCrystals of the [SbBr3(MMBZT)2] (1) complex (MMBZT = N-methyl-2- mercaptobenzothiazole) were grown from acetonitrile/methanol of the filtrate derived from the reaction between 3-methyl-2-mercaptobenzo thiazole (MMBZT) in methanol, with antimony(III) bromide in acetonitrile. The crystal structure of 1 (C16H14 Br3N2S4Sb) was determined by X-ray diffraction at 100 (2) K, in space group P-1, with a = 10.738(2) A ? , b = 11.387(3) A ? , c = 11.439(3) A ? , a = 62.764°, b = 63.36 (2), c = 85.074(2), and Z = 2. The geometry around the metal center of complex 1 is square pyramidal, with two sulfur atoms from thione ligands and three bromide anions around Sb(III). Complex is monomer. The equatorial plane is formed by two sulfur and two bromide atoms in complex, in a cis-S, cis-Br arrangement. The in vitro cytotoxicity against leiomyosarcoma cells (LMS) of antimony(III) bromide complexes with thioamide ligands with formulae: [SbBr3(MMBZT)2] (1), [SbBr3(TU)2] (2), [SbBr3(MMI)2] (3), {[SbBr2(MBZIM)4][Br]-H2O} (4), {[SbBr2(l2-Br) (MMBZIM)2]2} (5), {[SbBr2(l2-Br)(EtMBZIM)2]2°MeOH} (6), {[SbBr3(l2-S-tHPMT)(tHPMT)]n} (7), {[SbBr2(l2-Br) (PYT)2)n} (8), {[SbBr2(l2-Br)(MTZD)2]n} (9), and {[SbBr5]2-[(PMTH2)2]} (10) (where TU = thiourea, MMI = methylimidazole, MBZIM = 2-mercaptobenzimidazole, MMBZIM = 2-mercapto-5-methyl-?enzimidazole, EtMBZIM = 5-ethoxy-2-mercaptobenzimidazole, tHPMT = 2-mercapto-3,4,5,6- tetrahydro-pyrimidine, PYT = 2-mercaptopyridine, MTZD = 2-mercapto-thiazolidine, and PMTH = 2-mercaptopyrimidine) were evaluated. Complex 8 shows the strongest activity against LMS cells with IC50 value 1.7 ± 0.1 ?L. The results are compared with their activity against human cervix carcinoma cell lines. Complexes 1, 6-9 were also tested for their inhibitory activity upon the catalytic peroxidation of linoleic acid to hydroperoxylinoleic acid by the enzyme lipoxygenase. Computational studies using multivariate linear regression and considering biological results (50% inhibitory concentration, IC 50) as dependent variables derived a theoretical equation for IC50 values of the complexes studied. The calculated IC50 values are compared adequately with the experimental inhibitory activity of the complexes measured. © Springer Science+Business Media, LLC 2011.Öğe Synthesis, characterization and biological activity of antimony(III) or bismuth(III) chloride complexes with dithiocarbamate ligands derived from thiuram degradation(Pergamon-Elsevier Science Ltd, 2014) Öztürk, İbrahim İsmet; Banti, Christina N.; Kourkoumelis, Nikolaos; Manos, Manolis; Tasiopoulos, Anastasios J.; Owczarzak, A. M.; Hadjikakou, Sotiris K.Antimony(III) or bismuth(III) complexes of formulae {[SbCI(Me2DTC)(2)](n)} (I), {[BiCl(Me2DTC)(2)](n)} (2) and {[Bi(Et2DTC)(3)](2)} (3) (Me2DTCH = dimethyldithiocarbamate, C3H7NS2 and Et2DTCH = diethyldithiocarbamate, C-5-H11NS2) were isolated from the reactions between SbCl3 or BiCl3 with tetramethylthiuram monosulfide (Me(4)tms), tetramethylthiuram disulfide (Me(4)tds) or tetraethylthiuram disulfide (Et(4)tds). In the case of 1 two polymorphs were isolated depending on the synthetic procedure followed. Crystal growth from the reaction of antimony(III)-chloride with Me(4)tms in methanol produced la polymorph, while those derived from Me(4)tds in acetonitrile/dichloromethane produced lb form. The complexes 1-3 were characterized by m.p., e.a., FT-IR, FT-Raman, H-1, C-13 NMR spectroscopy and Thermal Gravimetry-Differential Thermal Analysis (TGA-DTA). Moreover, single crystal X-ray diffraction analysis was carried out for 1a, 2b, 2 and 3. X-ray powder diffraction data confirm the existence of one polymorph in the bulk of each sample of 1a and 1b. H-1 NMR spectra in the DMSO-d(6) solutions of 1a and 1b suggest the retention of the structural variations. Complexes 1 and 2 are polymers with distorted square pyramidal (SPY) geometry in each monomeric unit. The known structure of 3 was re-determined to be used for the theoretical and structure activity relationship studies (SAR). Complexes 1-3 were evaluated for their in vitro cytotoxic activity against human breast adenocarcinoma (MCF-7) and human cervix adenocarcinoma (HeLa) cells. Complex 3 is more active against HeLa cells whereas 1a, 1b and 2 against MCF-7. Compound la shows slightly higher activity than lb. Principal components analysis (PCA) was performed to discriminate the significant physicochemical molecular descriptors while regression analysis successfully related the experimental inhibitory concentration, (IC50) to the independent variables indexed by PCA. The calculated IC50 values are satisfactorily compared with the measured inhibitory activity of the complexes. (C) 2013 Elsevier Ltd. All rights reserved.Öğe Synthesis, characterization and biological studies of new antimony(III) halide complexes with omega-thiocaprolactam(Elsevier Science Inc, 2012) Öztürk, İbrahim İsmet; Banti, Christina N.; Manos, Manos J.; Tasiopoulos, Anastasios J.; Kourkoumelis, Nikolaos; Charalabopoulos, Konstantinos; Hadjikakou, Sotiris K.Three new antimony(III) halide complexes (SbX3, X = Cl, Br and I) with the heterocyclic thione omega-thiocaprolactam (1-azacycloheptane-2-thione, (Hthcl)) of formulae {[SbCl2(mu(2)-Cl)(Hthcl)(2)](n)} (1), {[(SbBr2(mu(2)-Br)(Hthcl)(2))(2)]} (2) and {[(Sbl(2)(mu(2)-I)(Hthcl)(2))(2)]} (3) were synthesized from the reaction of antimony(III) halides with w-thiocaprolactam in 1:2 stoichiometry. The complexes were characterized by elemental analysis, FT-IR spectroscopy, H-1, C-13 NMR spectroscopy and Thermal Gravimetry-Differential Thermal Analysis (TG-DTA). Crystal structures of the ligand w-thiocaprolactam and its complexes 1-3 were determined with single crystal X-ray diffraction analysis. Complexes 1-3 and w-thiocaprolactam were evaluated for their in vitro cytotoxic activity against leiomyosarcoma (LMS) and human breast adenocarcinoma (MCF-7) tumor cell lines. Antimony complexes 1-3 exhibit strong antiproliferative activity against both cell lines tested. The higher such activity was found for 3 with IC50 values of 0.12 +/- 0.04 mu M (LMS) and 0.76 +/- 0.16 mu M (MCF-7) which are 60 and 10 times respectively, stronger than that of cisplatin. The influence of these complexes 1-3 and w-thiocaprolactam upon the catalytic peroxidation of linoleic acid to hyperoxolinoleic acid by the enzyme lipoxygenase (LOX) was kinetically and theoretically studied. The results were shown negligible inhibitory activity of 1-3 against LOX. (C) 2012 Elsevier Inc. All rights reserved.Öğe Synthesis, structural characterization and cytostatic properties of N,N-dicyclohexyldithiooxamide complexes of antimony(III) halides (SbX3, X: Br or I)(Pergamon-Elsevier Science Ltd, 2014) Öztürk, İbrahim İsmet; Ürgüt, O.; Banti, Christina N.; Kourkoumelis, Nikolaos; Owczarzak, A. M.; Kubicki, M.; Hadjikakou, Sotiris K.The novel antimony(III) halide complexes with the bi-dentate substituted dithiooxamide ligand, N,N-dicyclohexyldithiooxamide (HDTOA) of formulae {[SbBr3(HDTOA)(1.5)]}(n) (I) and ([SbI3(HDTOA)(1.5)]center dot C6H6}(n) (2), were prepared by reacting antimony(III) bromide or antimony(III) iodide with HDTOA in 1:1 molar ratio. The compounds were characterized by their m.p., FT-IR spectroscopy, Raman spectroscopy, H-1, C-13 NMR spectroscopy, Thermal Gravi metric - Differential Thermal Analysis (TG-DTA) and single crystal X-ray diffraction analysis. Both complexes are polymeric consisting by [SbX3(HDTOA)(1.5)] building blocks. The octahedral geometric demand of the metal center is covered by three halides and three sulfur atoms from three different HDTOA ligands with facial conformation in both complexes. Each ligand bridged two metal centers of two units, through sulfur donor atoms, acting as bi-dentate bridging ligand. Complexes 1 and 2 were also tested for in vitro cytotoxic activity against human breast adenocarcinoma (MCF-7) and human cervical adenocarcinoma (HeLa) cells. Principal components analysis (PCA) was performed to discriminate the significant physicochemical molecular descriptors while regression analysis successfully related the experimental inhibitory concentrations, (IC50) to the independent variables indexed by PCA. The calculated IC50 values are satisfactorily compared with the measured inhibitory activity of the complexes. (C) 2013 Elsevier Ltd. All rights reserved.Öğe Synthesis, structural characterization and cytotoxicity of the antimony(III) chloride complex with N,N-dicyclohexyldithiooxamide(Pergamon-Elsevier Science Ltd, 2013) Öztürk, İbrahim İsmet; Ürgüt, Ozan; Banti, Christina N.; Kourkoumelis, Nikolaos; Owczarzak, A. M.; Kubicki, M.; Hadjikakou, Sotiris K.The reaction of antimony(III) chloride with the bidentate substituted dithiooxamide ligand, N,N-dicyclohexyldithiooxamide (HDTOA), in 1:1 molar ratio, leads to the formation of the polymeric complex {[SbCl3(HDTOA)(1.5)]}(n) (1). The complex was characterized by FT-IR spectroscopy, H-1,C-13 NMR spectroscopy and TG-DTA analysis. Crystal and molecular structure of I was determined by X-ray diffraction analysis. Complex 1 ([C21H36Cl3N3S3Sb]) crystallizes in trigonal space group, with a = 13.8829(2) angstrom, b = 13.8829(2) angstrom, c = 27.3440(5) angstrom, alpha = 90.00 degrees, beta = 90.000 degrees, gamma = 120.00 degrees and Z= 12. The complex is polymeric consisting by [SbCl3(HDTOA)(1.5)] building blocks. The octahedral geometric demand of the metal center is covered by three mutually cis chlorides and three sulfur atoms from three different HDTOA ligands. Each HDTOA ligand bridged two metal centers of two units through their sulfur donor atoms, acting as bidentate bridging ligand forming a 3D network. Complex 1 was also, evaluated for its in vitro cytotoxic activity against leiomyosarcoma (LMS) and human breast adenocarcinoma (MCF-7) cell lines. The ID50 values were higher than the corresponding of cisplatin against these cell lines. Partial Least Squares (PLS) regression analysis was carried out to correlate the variation of the ID50 values (Y-variables) with the variations of energetic parameters (X-variables), calculated from molecular docking calculation. (C) 2012 Elsevier Ltd. All rights reserved.
