Zn Complexes Research Articles

Design, structural characterization, DNA interaction studies, antibacterial, antioxidant, and cytotoxicity studies of Co(II), Ni(II), Cu((II), Zn((II) complexes containing 2-methoxy 5-trifluoromethyl benzenamine Schiff base

The bivalent Co(II), Ni(II), Cu(II), and Zn(II) complexes (A, B, C, D) of novel Schiff base ligand such as 2-((E)-(5-(trifluoromethyl)-2-methoxyphenylimino)methyl)-4-chlorophenol (HL1) have been synthesized. The structural analysis have been carried by elemental analysis, NMR, FTIR, ESI-mass, UV–Visible, ESR, TGA and these results confirmed that Ni(II) and Cu(II) complexes were exhibit square planar geometry, whereas Co(II) and Zn(II) complexes exhibits octahedral geometry. DNA binding interaction studies such as UV absorption, viscosity, fluorescence techniques revealed that the mode of binding of complexes with DNA is intercalative mode. DNA cleavage studies revealed that all the complexes were cleaved into Form I & II. The pathological studies of all the complexes were screened against microbial strains in-vitro, which revealed that Cu(II) complexes are more potent compared to other complexes and free ligands. The antidiabetic and antioxidant activity studies revealed that Cu(II) complex exhibit slight higher activity. Cytotoxicity studies on cell lines (KB3 & MCF7 cell lines) revealed that the all synthesized complexes were showed superior activity compared to the ligand.

Crystal structure and luminescent mechanochromism of a quinoline-appended acylhydrazone ligand and its Zn(II) complex

In the work, a quinoline-appended acylhydrazone H2L was designed and prepared via a Schiff base condensation reaction of quinoline-2-formaldehyde and salicylhydrazide. Further, a new zinc(II) complex, [Zn(HL)2]·H2O was synthesized by the reacting of the ligand H2L and Zn(NO3)2·6H2O in dichloromethane/ethanol solution. The ligand and its Zn(II) complex were elucidated via UV–Vis, FT-IR, DFT calculation, Hirshfeld surfaces, MEP & IRI analyses, and X-ray single-crystal diffractions. The results of Hershfield surface analysis showed that there are obvious hydrogen bond interactions and CH···π mutual effect in the Zn(II) complex. In addition, solid-state photoluminescence properties indicated that H2L and its Zn(II) complex represent uncommon luminescent mechanochromism tuned via intermolecular hydrogen bonds.

Synthesis and Characterization of Co(II), Ni(II), Cu(II) and Zn(II) Complexes with N'-( phenyl ( pyridin-2-yl)methylene)Nicotinohydrazide

The Schiff base (HL), derived from 2-benzoylpyridine and nicotinic hydrazide, and its complexes with some metal transition (Co, Ni, Cu, Zn) have been synthesized. These compounds have been characterized by means of elemental analysis, 1H and 13C NMR (for HL), FTIR spectroscopy, UV–Vis spectroscopy, molar conductance and room temperature magnetic measurements. The compounds are found isostructural and are formulated as {[Co(L)2].2H2O} (1), {[Ni(L)2].2H2O} (2). {[Cu(L)2].3H2O} (3). {[Zn(L)2].H2O} (4). The two ligand molecules act in their monodeprotonated forms through one azomethine nitrogen atom, one pyridine nitrogen atom and one iminolate oxygen atom yielding six coordinate metal center. The complex 4 crystallizes in the monoclinic space group P21 with cell parameters of a = 9.3429(8) A, b = 10.3034(9) A, c = 16.6349(14) A, β = 101.109(4)°, V = 1571.3(2) A3, Z = 2, R1 = 0.027, wR2 = 0.074. The zinc atom is six-coordinated, and the coordination polyhedron is best described as a distorted octahedral geometry. The aromatic rings of the ligand molecules are twisted each other with dihedral angle values in the range 10.168(2)°–74.430(1)°.

Antibacterial Photodynamic Therapy by Zn(II)-Curcumin Complex: Synthesis, Characterization, DFT Calculation, Antibacterial Activity, and Molecular Docking.

The increase in antibacterial drug resistance is threatening global health conditions. Recently, antibacterial photodynamic therapy (aPDT) has emerged as an effective antibacterial treatment with high cure gain. In this work, three Zn(II) complexes viz., [Zn(en)(acac)Cl] (1), [Zn(bpy)(acac)Cl] (2), [Zn(en)(cur)Cl] (3), where en=ethylenediamine (1 and 3), bpy=2,2'-bipyridine (2), acac=acetylacetonate (1 and 2), cur=curcumin monoanionic (3) were developed as aPDT agents. Complexes 1-3 were synthesized and fully characterized using NMR, HRMS, FTIR, UV-Vis. and fluorescence spectroscopy. The HOMO-LUMO energy gap (Eg), and adiabatic splittings (ΔS1-T1 and ΔS0-T1 ) obtained from DFT calculation indicated the photosensivity of the complexes. These complexes have not shown any potent antibacterial activity under dark conditions but the antibacterial activity of these complexes was significantly enhanced upon light exposure (MIC value up to 0.025 μg/mL) due to their light-mediated 1 O2 generation abilities. The molecular docking study suggested that complexes 1-3 interact efficiently with DNA gyrase B (PDB ID: 4uro). Importantly, 1-3 did not show any toxicity toward normal HEK-293 cells. Overall, in this work, we have demonstrated the promising potential of Zn(II) complexes as effective antibacterial agents under the influence of visible light.

Exploring the antimalarial, antioxidant, anti-inflammatory activities of newly synthesized transition metal(II) complexes bearing thiosemicarbazone ligands: Insights from molecular docking, DFT, MESP and ADMET studies

Enticed by the current scenario of infectious diseases, eight new Co(II), Ni(II), Cu(II), Zn(II) complexes of thiosemicarbazone ligands were synthesized from benzaldehyde derivatives and 4-(3-fluorophenyl)-3-thiosemicarbazide to ascertain an effective drug for malarial, oxidant, inflammation causing deformities. The compounds (1–10) were characterized by numerous spectral and physical methods which revealed that the complexes have octahedral geometry, amorphous in nature and thermally stable. The antimalarial, antioxidant and anti-inflammatory data highlights that all the compounds (1–10) are remarkably active for malformations of these diseases; and the complexes (5), (6), (10) shows more efficacy to control these ailments while the zinc(II) complex (6) has the highest ability to control the malarial and oxidant dysfunctions with IC50 value 0.95 ± 0.02 and 2.25 ± 0.06 µM, respectively whereas complexes (6, 10) are highly active for inflammation with IC50 value 6.86 ± 0.07–7.86 ± 0.01 µM which are comparable with standard drugs (quinine, ascorbic acid and diclofenac sodium). Furthermore, the molecular docking, DFT, MESP and ADMET studies were executed to support the higher antimalarial potency of HL1 ligand (1) and its complexes (3–6) which revealed that the complexes have frequent biological response than their respective ligand (1); and Zn(II) complex (6) is highly efficient for malaria and its effects with various significant computational results like binding interaction, binding energy, binding power, reactivity, no degradation, no carcinogenicity etc.

Zn(II) Induces Fibril Formation and Antifungal Activity in Shepherin I, An Antimicrobial Peptide from Capsella bursa-pastoris.

Shepherin I is a glycine- and histidine-rich antimicrobial peptide from the root of a shepherd's purse, whose antimicrobial activity was suggested to be enhanced by the presence of Zn(II) ions. We describe Zn(II) and Cu(II) complexes of this peptide, aiming to understand the correlation between their metal binding mode, structure, morphology, and biological activity. We observe a logical sequence of phenomena, each of which is the result of the previous one: (i) Zn(II) coordinates to shepherin I, (ii) causes a structural change, which, in turn, (iii) results in fibril formation. Eventually, this chain of structural changes has a (iv) biological consequence: The shepherin I-Zn(II) fibrils are highly antifungal. What is of particular interest, both fibril formation and strong anticandidal activity are only observed for the shepherin I-Zn(II) complex, linking its structural rearrangement that occurs after metal binding with its morphology and biological activity.

Cd(II) and Zn(II) complexes with 2-mercaptopyridine: Synthesis, crystal structure, Hirshfeld surface analysis, luminescent properties, aggregation behaviours, current-voltage characteristic and antibacterial assay

Two transition metal complexes viz. [Cd(2-mcpH)4](NO3)2 (1) and [Zn(2-mcpH)4](NO3)2 (2) were synthesized by the reaction of cadmium(II) nitrate tetrahydrate or zinc(II) nitrate hexahydrate with 2-mercaptopyridine (2-mcpH) in 1:4 M ratio. These complexes have been fully characterized by UV–Vis, IR, NMR–spectroscopy and Single crystal X-ray analysis. Luminescent properties of complex 2 were also investigated. The emission seen in complex 2 is accredited due to the π⋯π* intra-ligand transitions. The structural architecture of both complexes manifested as monomeric tetra-coordinated M−centers, each adeptly coordinated by four 2-mcpH ligands. These arrangements effectively neutralized the complex charge, employing two nitrate groups. Concurrently, Hirshfeld surfaces analysis showed maximum interactions of 25.6%, 26.6% for H⋯H, and 25.0%, 25.1% for O⋯H contacts in complexes 1 and 2, respectively. In current–voltage (I-V) characteristic studies, it has been observed that both complexes showed Ohmic behavior. FESEM studies give convincing visual facts of the aggregation behaviour of two complexes. To appraise their potential, the ligand and complexes were subjected to antibacterial s. Complex 1 showed the most potent antibacterial effect, particularly against Gram-negative bacteria, while complex 2 exhibited a moderate effect against both Gram-negative and Gram-positive bacteria.

Metal-amino acid complexes (Zn, Se, Cu, Fe, and Mn) enhance immune response, antioxidant capacity, liver function enzymes, and expression of cytokine genes in Nile Tilapia reared under field conditions.

In the present study, we investigated the effects of partial or total replacement of dietary inorganic trace materials (ITM) with metal-amino acid complexes (MAACs) on immune response, antioxidant capacity, cytokine genes expression, and overall health status of Nile Tilapia Oreochromis niloticus reared in in-pond hapas (mesh cages) under field conditions. All-male Nile Tilapia with an average initial weight of about 90 g fish-1 were stocked into the hapas, in quadruplicates, at a density of 60 fish per hapa (30 fish m-3 ). The fish in each hapa were acclimatized to culture conditions and test diets for 1 week. Water quality parameters, including temperature (°C), pH, dissolved oxygen (mg L-1 ), and total ammonia (mg L-1 ), were monitored regularly. The MAACs were formulated to contain the same mineral concentrations found in the inorganic premix. Metal-amino acid complexes replaced the ITM premix at 0 (control), 25, 50, 75, and 100% levels (Table 1). The diets were fed to caged Nile Tilapia twice a day, for 80 days, at a daily rate of 3% of their body weights. The fish were weighed every 10 days, and the daily rations were readjusted. At harvest, fish in each hapa were collected, counted, and weighed collectively. Five fish from each hapa were rapidly anesthetized, and used for chemical and physiological analyses, including antioxidant and immune response analyses, liver function analysis, and gene expression. The activities of lysozyme, respiratory burst (%), alternative complement (ACH50), phagocytic cells, phenoloxidase, superoxide dismutase, glutathione peroxidase, and liver function enzymes were all improved with increasing supplemental MAACs up to the 50% substitution level. The expression of cytokine genes, including interferon, tumor necrosis factor, interleukin-1, serum alkaline phosphatase, the integrated microbial genomes, chloramphenicol acetyltransferase, and transforming growth factor genes, was significantly upregulated in fish fed on MAAC-supplemented diets compared with the control group. The 50% MAAC level produced the highest upregulation of these genes, whereas gene expression decreased with increasing dietary MAAC levels to 75% and 100%. The quadratic regression analysis indicated that about 60-65% MAAC is required for maximum promotion of immunological and oxidative stress responses, gene expression, and overall health status of Nile Tilapia reared in in-pond hapas under field conditions. Replacement of the ITM premix with a MAAC premix enhanced the immune and antioxidant responses of Nile Tilapia.

In Vitro Evaluation of Antifungal Activity of Synthesized Novel Zn(II) Complex with Schiff base Ligand

In Vitro Evaluation of Antifungal Activity of Synthesized Novel Zn(II) Complex with Schiff base Ligand

Synthesis, crystal structure and screening for anticonvulsant and antianxiety activities of three new Ni(II), Cu(II), and Zn(II) dithiocarbamate complexes

A potassium N-(4-fluorobenzyl) N-(naphthalen-1-ylmethyl) dithiocarbamate ligand (fbnm) has been isolated in a basic medium and its Ni(II), Cu(II), and Zn(II) complexes 1–3 were synthesized. All new compounds have been characterized by elemental analyses, magnetic susceptibility, IR, NMR, and UV–Vis techniques. Complexes 2 and 3 have been further characterized by single-crystal X-ray diffraction data. Zn(II) complex adopts tetrahedral geometry whereas Ni(II) and Cu(II) complexes adopt square planar geometry around the metal ions. In addition, the bite angles found around the metal chelate rings in complexes 2 and 3 suggest that these geometries are slightly distorted from regular geometry. Complexes 2 and 3 are stabilized by intermolecular CH···S, CH···π and CH···F interactions. The thermal degradations of metal complexes 1–3 have been examined by TG-DTA data which designates that metal sulfide is formed as the final entity. The anticonvulsant activity of ligand fbnm and its Ni(II), Cu(II), and Zn(II) complexes have been tested through MES test and PTZ induced convulsion test and found that complex 2 may be used as an anticonvulsant compound in the future by further biochemical or neurotransmitter estimations to control the onset of generalized tonic-clonic seizures. The antianxiety activity has also been performed via Elevated plus maze and Open field test and observed that all synthesized compounds are non-significant for anti-anxiety effect.

N-Based Polydentate Ligands and Corresponding Zn(II) Complexes: A Structural and Spectroscopic Study

Herein, the structural and photophysical features of two N-based polydentate ligands and the corresponding Zn(II) complexes are investigated. The obtained compounds were characterized using different spectroscopic techniques and their optical properties are discussed in relation to their chemical structure, defined by single-crystal X-ray diffraction and mass spectrometry. The spontaneous and quantitative complexation, investigated by UV-Vis, fluorescence, NMR, IR spectroscopies and mass spectrometry, makes these N-based polydentate ligands interesting candidates for possible applications in chelation therapy and in Zn(II) sensors.

Synthesis of new Cu (II) and Zn (II) complexes derived from isatin‐3‐thiosemicarbazone: X‐ray, anticancer activity, molecular docking, ADMET study, and quantum chemical calculations

The current work aimed to synthesize new mononuclear Cu (II) and Zn (II) complexes derived from isatin‐based thiosemicarbazide, (Z)‐N‐methyl‐2‐(2‐oxoindolin‐3‐ylidene)hydrazinecarbothioamide ligand (L1) using the reflux conventional method. Structural characterization for the synthesized compounds was achieved via elemental analyses, spectroscopic analysis, magnetic susceptibility, molar conductivity, and thermal analysis. The compounds were further explored for their prospective anticancer properties with the aid of in silico methodology. Complexation of metal centers with L1 was observed using the shifting of the v(C=N) peak to lower frequencies and the emergence of new peaks in the range of 454–512 cm−1 assigned to v(M‐N) and v(M‐O). The non‐electrolytic character of Cu2+ and Zn2+ compounds was displayed by their low molar conductivities. Quantum chemical calculations were employed to investigate the electronic and molecular properties of the complexes. The frontier molecular orbitals were performed by density functional theory (DFT) calculations to provide valuable information regarding their molecular orbitals, reactivity indices, and electronic structures, assisting in understanding their structure–activity relationships and potential mechanisms of action. Additionally, molecular docking was carried out to comprehend the interaction of the compounds with the selected enzyme and determine their potential binding mode and energy. Meanwhile, the ADMET study exhibited that all of the compounds possess good oral bioavailability suggesting potent and suitable anticancer drug candidates. All the compounds were tested against human leukemia K562 cancer cell line and human fibroblasts Hs27 cell line. Overall, this comprehensive study highlights the synthesis, characterization, anticancer activity, molecular docking, ADMET evaluation, and quantum chemical calculations of new Cu (II) and Zn (II) complexes derived from isatin‐3‐thiosemicarbazone.

Interaction studies of water-soluble Zn(II) complex with calf thymus DNA using biophysical and molecular docking methods"

The binding between a fluorescent water-soluble Zn(II) complex of {2-[N-(2-hydroxyethylammonioethyl) imino methyl] phenol} and calf thymus DNA (ct-DNA) was investigated using spectroscopic techniques. The complex was prepared and identified by FT-IR, and 1H NMR spectroscopies. The significant changes in the absorption and the circular dichroism spectra of ct-DNA in the presence of the Zn(II) complex implied the interaction between the Zn(II) complex and ct-DNA. Upon addition of ct-DNA, the fluorescence emission intensity of the Zn(II) complex was increased and indicated the interaction between the Zn(II) complex and ct-DNA was occurred. The binding constant values (Kb) resulted from fluorescence spectra clearly showed the Zn(II) complex affinity to ct-DNA. The fluorescence studies also approved the static enhancement mechanism in the Zn(II) complex-DNA complexation process. The thermodynamic profile exhibited the exothermic and spontaneous formation of ct-DNA-Zn(II) complex system via hydrogen bonds and van der Waals forces. The competitive fluorescence investigation by methylene blue (MB), and Hoechst 33258 demonstrated that the Zn(II) complex could replace the DNA-bound Hoechst and bind to the minor groove binding site in ct-DNA. The viscosity changes were negligible, representing the Zn(II) complex binding to DNA via the groove binding mode. Molecular docking simulation affirmed that the Zn(II) complex is located in the minor groove of ct-DNA near the DG12, DA17, DA18, and DG16 nucleobases.

Studies on Structure, optical and magnetic properties of Cd, Zn, Mn and Co complexes of terpyridine ligand

In order to further enrich the research on the synthesis of complexes with terpyridine ligand and transition metals, in this work, 4′-(4-(1H-imidazol-1-yl)phenyl)-2,2′:6′,2′'-terpyridine (Iptpd), 1,2-benzenedicarboxylic acid (1,2-BA) were used to construct metal complexes with Cd2+, Zn2+, Mn2+ and Co2+ by solvothermal reaction, and five complexes were constructed, namely, [Cd(Iptpd)(NO3)2]n (1), [Mn(Iptpd)(NO3)2]n (2), [Zn(Iptpd) (NO3)2·2H2O]n (3), [Mn(Iptpd)(1,2-BA)]2 (4) and [Co3(Iptpd)2(1,2-BA)2(NO3)2·10H2O]n (5); Single crystal x-ray diffraction analyses reveal that complexes 1, 2, 3 and 5 have one-dimensional chain structure, 4 is a binuclear structure. In addition, Luminescence behavior of complexes 1 and 3, magnetic properties of complexes 2 and 4 were investigated. The fluorescent test result shows that complex 1 and 3 have weak fluorescence performance and the fluorescence intensity is lower than that of ligand; The magnetic results indicate that complex 2 has ferromagentic property and 4 has antiferromagentic property.

Crystal Structure, Anticancer, and Antimicrobial Evaluation of a Novel Substituted Pyrazole Ligand and Its Co(II), Ni(II), and Zn(II) Complexes

Crystal Structure, Anticancer, and Antimicrobial Evaluation of a Novel Substituted Pyrazole Ligand and Its Co(II), Ni(II), and Zn(II) Complexes

Synthesis, Characterization, Antimicrobial and Cytotoxic Investigations of Some Transition Metal(II) Complexes with Tridentate Schiff Base Derived from Pyrrolopyrimidine

A Schiff base pyrrolopyrimidine-hydrazide-m-chlorobenzaldehyde (HPPHmCB) was synthesized via condensation reaction between a pyrrolopyrimidinehydrazide and 3-chlorobenzaldehyde and its transition metal(II) complexes complexes followed by the characterization and electrochemical analysis. The magnetic susceptibility, electrolytic conductivity, elemental analysis, FT-IR, electronic absorption, ESR and PMR spectra were employed to elucidate the structural properties. The Schiff base HPPHmCB ligand acts as a tridentate N,N,N donor and produces complexes of type [M(PPHmCB)2], which exhibit a square planar geometry for Pd(II) complex, tetrahedral for Hg(II), Cd(II) and Zn(II) complexes and octahedral geometry for Mn(II), Cu(II), Fe(II), Co(II) and Ni(II) complexes. The minimum inhibitory concentration (MIC) approach was used to screen the in vitro antibacterial and antifungal activities of synthesized Schiff base HPPHmCB ligand and its metal(II) complexes. The results showed that the significant microbial activities by both ligand and its transition metal(II) complexes. Moreover, in vitro cytotoxicity properties of Schiff base HPPHmCB ligand and its metal(II) complexes were also investigated against Artemia salina using the brine shrimp bioassay.

Novel Schiff Base Derived from Amino Pyrene: Synthesis, Characterization, Crystal Structure Determination, and Anticancer Applications of the Ligand and Its Metal Complexes.

In this study, we report the cytotoxicity of a newly synthesized Schiff base HL ((E)-2-ethoxy-6((pyren-1-ylimino)methyl)phenol) and its derived metal complexes (Zn(II), Cu(II), Co(II), Cr(III), and Fe(III)) along with their structural characterizations by means of elemental analysis, magnetic moment, molar conductance, IR, UV-Vis, ESR, and mass spectrometry. The single X-ray diffraction of the HL shows that it exists in the phenol-imine form in its solid state. The NMR and IR data indicate that the bidentate binding of the Schiff base ligand with the metal center occurs during complexation through the azomethine nitrogen atom and the hydroxyl group oxygen atom of the 3-ethoxy salicylaldehyde. The electronic spectra and magnetic measurements indicate that the Co(II) complex has a tetrahedral geometry and that the Cr(III) and Fe(III) complexes have a distorted octahedral geometry. The ESR and electronic spectra suggest that the Cu(II) complex has a distorted tetrahedral geometry. The cytotoxic effects of the HL and all of the metal complexes were studied using human breast cancer (MCF-7) cells. The Cu(II) and Zn(II) complexes exhibited the highest activity against the tested cell line, with IC50 values of 5.66 and 12.74 μg/mL, respectively, and their activity was higher than that of the fluorouracil cancer drug against the MCF-7 cells (18.05 μg/mL).

Significance of Zn Complex Concentration on Microstructure Evolution and Corrosion Behavior of Al/WS2.

Corrosion is a harmful processes which by definition is a chemical or electrochemical reaction between a substance (usually a metal) and the environment which leads to a change in the properties of the substance and has destructive effects. In this study, new composites consisting of Al/WS2/ZnTerp-2TH with 5 and 10 wt.% ZnTerp-2TH were prepared and the results were fully compared. Al/WS2 played the role of matrix and ZnTerp-2TH played the role of reinforcement. In other words, as a novelty to prevent the corrosion of Al/WS2, ZnTerp-2TH is designed and synthesized and showed good results when the corrosion ratio was reduced by the existence of ZnTerp-2TH. Furthermore, the NMR and mass analysis of ZnTerp-2TH were carried out, and the thermal properties, X-ray diffraction, Fourier-transform infrared (FTIR) spectroscopy, morphology, energy-dispersive X-ray spectroscopy (EDX) analysis and corrosion behavior of the composites were also discussed in detail. The crystal size values of composites were calculated by the modified Scherrer method 34, 26 and 27 nm for Al/WS2, Al/WS2/5 wt.% ZnTerp-2TH and Al/WS2/10 wt.% ZnTerp-2TH, respectively. The microstructural examination of the specimens showed that the reinforcing phase (ZnTerp-2TH) has a favorable distribution on the surface of Al/WS2 when it covers the cracks and holes. In addition, the corrosion investigation results showed that the addition of ZnTerp-2TH to Al/WS2 can improve the corrosion resistance when the Ecorr and Icorr values of Al/WS2/10 wt.% ZnTerp-2TH were recorded in tandem -724 mV/decade and 5 uA cm-2.

Design anticancer potential of Zn(II)isoleucinedithiocarbamate complex on MCF-7 cell lines: synthesis, characterization, molecular docking, molecular dynamic, ADMET, and in-vitro studies.

Cisplatin is a cancer medication widely used today, but it still poses some problems due to its toxic properties in the body. To overcome this issue, a new complex has been developed as a potential anticancer drug prospect by minimizing its toxic consequences. A novel Zn(II)IleDTC complex containing isoleucine dithiocarbamate ligands has been produced and analyzed using a range of analytical and spectroscopic methods. The Zn(II) IleDTC complex were characterized using various methods, including UV-Vis spectroscopy, FT-IR, determination of melting point, conductivity, and HOMO-LUMO analysis. Furthermore, computational NMR spectrum analysis was conducted in this study. Molecular docking studies was conducted to evaluate the potential of Zn(II) isoleucine dithiocarbamate as an HIF1 inhibitor. The results showed that the Zn complex exhibited a good docking score of -6.6 and formed hydrogen bonds with ARG 17, VAL264, and GLU15, alkyl bonds with TRP27 and LEU32, and Pi-Alkyl bonds with PRO41 and ARG44. This suggests that the Zn(II) isoleucine dithiocarbamate complex could be a promising candidate for cancer treatment with potential HIF1 inhibition properties. To assess the dynamic stability and efficacy of protein-ligand interactions over time, molecular dynamics simulations was conducted for both individual proteins and protein complexes. The cytotoxicity evaluation of Zn(II) isoleucine dithiocarbamate against MCF-7 cells obtained an IC50 value of 362.70µg/mL indicating moderate cytotoxicity and morphological changes of cancer cells causing cancer cells to undergo apoptosis. The Zn(II) isoleucine dithiocarbamate complex may have promising potential as an anticancer compound due to its significant inhibitory effect on the breast cancer cell line (MCF7). According to the ADMET study, the complex exhibits drug-like characteristics with low toxicity, further supporting its potential as a viable drug candidate.

Experimental and theoretical studies on structural aspects of transition metal complexes of isonicotinoyl N‐oxide hydrazone: Their DNA‐binding interaction and cytotoxicity

Equilibrium studies of isonicotinoyl N‐oxide hydrazone [4‐(2‐(4‐(diethylamino)‐2‐hydroxybenzylidene) hydrazine carbonyl) pyridine1‐oxide] were carried out by employing pH‐metric titrations in 40% DMF‐H2O medium at 303 K and 0.1 M ionic strength, to investigate its ligation properties. Quantitative structure activity relationship (QSAR) and molecular orbital properties were evaluated by applying HyperChem 7.5 tools. The title compound and its Cu (II), Ni (II), and Zn (II) complexes were characterized by various spectro analytical tools, namely, Fourier‐transform infrared spectroscopy, 1H‐nuclear magnetic resonance, liquid chromatography‐mass spectrometry, UV‐Vis, thermogravimetric analysis–differential thermal analysis, scanning electron microscope (SEM)–energy‐dispersive X‐ray, electron spin resonance, and X‐ray diffraction (XRD) studies. Infrared data provided information about the chelating properties of ligand and coordination sites in metal complexes. The electronic spectral studies of complexes inferred the symmetry‐based spin allowed electronic transitions and charge transfer (CT) transitions. Mass spectral studies, elemental analysis, and thermal studies of complexes confirmed the composition of the metal complexes. The surface texture and nanocrystalline nature of solid compounds were studied by SEM and XRD methods. The antioxidant activities of all the compounds were determined by DPPH radical scavenging method. DNA‐binding interactions of the synthesized compounds with calf thymus (CT)‐DNA were studied by absorption and fluorescence methods. Antioxidant and antimicrobial studies indicated their potentiality as active agents. Cytotoxicity measurements of title compounds for IC50 values on MCF‐7 cell line, and docking scores of these compounds with chosen target, computed by employing AutoDock software indicated their potential for anticancer properties.