Molar Conductance Measurements Research Articles

Synthesis, Characterization, Fluorescence and Antibacterial Activities Studies of Transition Metals Complexes with a Macro Acyclic Schiff Base Ligand

The reactions of the Schiff base 2,2’-[(2-hydroxypropane-1,3-diyl) bis-(imino-methane diyl)] bis-(4-bromophenol) (H3L), with metal transition ions (Mn(II), Ni(II), Cu(II), Zn(II), and Cd(II),) afforded one type of complex formulated as [M(HL)(H2O)2].nH2O. These compounds have been characterized by elemental analysis, UV–Vis, FTIR, 1H and 13C NMR spectroscopies, molar conductivity and room temperature magnetic measurements. The structure of nickel (II) complex has been determined by X-ray crystallography. The complex crystallizes in the orthorhombic space group Pnma with a = 7.7702(4) Å, b = 23.1921(15) Å, c = 10.6853(5) Å, V = 1925.57(15) Å3, Z = 8, R1 = 0.043 and wR2 = 0.107, Dcalc = 1.893 Mg m−3. The ligand acts in tetradentate fashion in its di-deprotonated form. Two coordinated water molecules complete the coordination sphere. The environment around the Ni(II) center is best described as an octahedral geometry. In the crystal structure of the Schiff base ligand, the existence of a strong intramolecular O-H•••O hydrogen bonding [O2W-H2W 0.80(3) Å, H2W •••O1 1.915(3) Å, O2W••• O1 2.6258(19) Å, O2W-H2W•••O1 148(3)°] and [O1W-H1W 0.73(3), H1W•••O1 2.15(4) Å, O1W•••O1 2.836(2)Å, O1W-H1W•••O1 156(4)°] are observed. Antibacterial activity study shows that the cadmium (II) complex is more active than the free ligand on.

DESIGN, SYNTHESIS, SPECTRAL ANALYSIS, ANTIMICROBIAL EVALUATION AND TOXICOLOGICAL ASPECTS OF BIVALENT TIN COMPLEXES WITH MACROCYCLIC MOIETY

The novel complexes Sn(II), were synthesized of macrocyclic ligands derived from various diamine and dicarboxylic acids in the ratio of 2:2 and characterized by elemental analysis, molar conductance measurements, mass, NMR, FT-IR, and electronic spectra. The interactions of macrocyclic ligands (MLn) with SnCl2 in a 1:1 molar ratio in methanol produced the ensuing physiologically active [Sn(MLn)Cl2] type complexes, where n = 1 or 2. The complexes were initially identified using conductivity tests, molecular weight calculations, and elemental investigations. The bonding mode was determined using spectral data from the IR, 1H NMR, and 119Sn NMR. The complexes exhibit hexacoordinated octahedral geometry. The positive findings of Brine shrimp lethality of the ligands and their complexes have been discussed. The antimicrobial effects of each complex on several types of harmful fungus and bacteria have been assessed. The research focused on investigating and analyzing various aspects related to male fertility. It specifically investigated cauda epididymal spermatozoa density, sperm motility, testicular sperm density, fertility, and biological constraints of propagative tissues. The findings and discussions about these factors were presented in the study.

Influence of proline and hydroxyproline as antimicrobial and anticancer peptide components on the silver(I) ion activity: structural and biological evaluation with a new theoretical and experimental SAR approach.

Silver(I) complexes with proline and hydroxyproline were synthesized and structurally characterized and crystal structure analysis shows that the formulas of the compounds are {[Ag2(Pro)2(NO3)]NO3}n (AgPro) (Pro = L-proline) and {[Ag2(Hyp)2(NO3)]NO3}n (AgHyp) (Hyp = trans-4-hydroxy-L-proline). Both complexes crystallize in the monoclinic lattice with space group P21 with a carboxylate bidentate-bridging coordination mode of the organic ligands Pro and Hyp (with NH2+ and COO- groups in zwitterionic form). Both complexes have a distorted seesaw (C2v) geometry around one silver(I) ion with τ4 values of 58% (AgPro) and 51% (AgHyp). Moreover, the results of spectral and thermal analyses correlate with the structural ones. 1H and 13C NMR spectra confirm the complexes species' presence in the DMSO biological testing medium and their stability in the time range of the bioassays. In addition, molar conductivity measurements indicate complexes' behaviour like 1 : 1 electrolytes. Both complexes showed higher or the same antibacterial activity against Bacillus cereus, Pseudomonas aeruginosa and Staphylococcus aureus as AgNO3 (MIC = 0.063 mM) and higher than silver(I) sulfadiazine (AgSD) (MIC > 0.5 mM) against Pseudomonas aeruginosa. In addition, complex AgPro exerted a strong cytotoxic effect against the tested MDA-MB-231 and Jurkat cancer cell lines (IC50 values equal to 3.7 and 3.0 μM, respectively) compared with AgNO3 (IC50 = 6.1 (5.7) μM) and even significantly higher selectivity than cisplatin (cisPt) against MDA-MB-231 cancer cell lines (SI = 3.05 (AgPro); 1.16 (cisPt), SI - selectivity index). The binding constants and the number of binding sites (n) of AgPro and AgHyp complexes with bovine serum albumin (BSA) were determined at four different temperatures, and the zeta potential of BSA in the presence of silver(I) complexes was also measured. The in ovo method shows the safety of the topical and intravenous application of AgPro and AgHyp. Moreover, the complexes' bioavailability was verified by lipophilicity evaluation from the experimental and theoretical points of view.

Palladium(ii), platinum(ii), and silver(i) complexes with 3-acetylcoumarin benzoylhydrazone Schiff base: Synthesis, characterization, biomolecular interactions, cytotoxic activity, and computational studies.

New Pd(ii) (C1), Pt(ii) (C2), and Ag(i) (C3) complexes derived from 3-acetylcoumarin benzoylhydrazone (HL) Schiff base were synthesized and characterized by FTIR, 1H NMR, UV-visible spectroscopies along with elemental analysis (C, H, N), magnetic, molar conductivity measurements, and DFT calculations. The obtained results suggested that the ligand had different behaviors in the complexes: mono-negative tridentate (C1) and neutral tridentate (C2) as an ONO-donor and neutral bidentate (C3) as an ON-donor. Quantum chemistry calculations were performed to validate the stability of the suggested geometries and indicated that all the complexes possess tetra-coordinated metal ions. The binding affinity of all the compounds toward calf thymus (ctDNA), yeast (tRNA), and bovine serum albumin (BSA) was evaluated by absorption/emission spectral titration studies, which revealed the intercalative binding to ctDNA and tRNA and static binding upon complex formation with BSA. Molecular insights into the binding affinity of the characterized complexes were provided through conducting molecular docking analysis. Moreover, the cytotoxic activity (in vitro) of the compounds was screened against human cancerous cell lines and a non-cancerous lung fibroblast (WI38) one using cis-platin as a reference drug. The IC50 and selective index (SI) values indicated the higher cytotoxic activity of all the metal complexes compared to their parent ligand. Among all the compounds, the complex C2 showed the highest activity. These results confirmed the improvement of the anticancer activity of the ligand by incorporating the metal ions. In addition, flow cytometry results showed that complexes C1 and C2 induced cell cycle arrest at S and G1/S, respectively.

Synthesis and Structural Views on New Azo Ligand and Its Metal Complexes with Some of their Application

In this work, we presented a study of the structural formula for a new series of complexes with Ag(I), Cu(II), Zn(II), and Cd(II) derived from the guanine azo dye ligand 2-amino-8-((3-hydroxyphenyl)diazinyl)-1,7-dihydro-6H-purin-6-one (HAG), which is investigated using various physicochemical analyses, spectroscopic techniques (FT-IR, U.V-VIS, and 1H NMR), thermogravimetric analysis (TGA). In addition, elemental analyses, magnetic susceptibility, and molar conductance measurements were all stabilized. As well as the mole ratio, stability constant, and Gibbs free energy were studied for all complexes, where they showed high stability and spontaneous synthesis. The Cu(II) complex was suggested to have octahedral stereochemistry, while the Ag(I), Zn(II), and Cd(II) complexes were suggested to have tetrahedral stereochemistry. The ligand has been demonstrated to be a useful acid-base indicator, and it has been shown that the ligand (HAG) and its complexes exhibit high photostability and have various colors that can be used to dye wool materials.

Synthesis and characterization of Co (II), Ni (II) and Cu (II) complexes with unsymmetrical tetradentate Schiff base ligand

A novel series of cobalt (II), nickel (II) and copper (II) complexes of unsymmetrical Schiff base ligand 1-(2-hydroxynaphthalideneimino)-2-(5 methoxysalicylidene imino)-4 chlorobenzene-1,2-diamine was synthesised by condensation reaction of 1:1:1 molar ratio of 2-hydroxynaphthalene-1-carbaldehyde, 4-chlorobenzene -1,2-diamine and 5-methoxysalicyidehyde in alcoholic medium. The synthesised ligand and its metal complexes were characterised by elemental analysis, molar conductance measurements, magnetic susceptibility measurements, UV-Vis and infrared spectral data. The molar conductance of synthesised metal complexes in DMSO solution indicates their non-electrolytic nature. The analytical data show the general formula for the complexes to be [M(L)2] where L = Schiff base ligand and M = Co (II), Ni (II) and Cu (II). The spectral data and magnetic moment suggested that Schiff base behaves as a tetradentate ligand, coordinating through azomethine nitrogen and phenolic oxygen atoms to the metal ion. Magnetic susceptibility measurements, UV-Vis and infrared spectral data geometry of metal complexes were proposed to be square planar.

Azo-imine based Nickel(II), Copper(II), and Zinc(II) complexes: Synthesis, physicochemical and spectral investigations, quantum chemical calculations, molecular docking studies, and antibacterial investigations

Three new complexes of Nickel(II), Copper(II), and Zinc(II) derived from Azo-imine ligand, namely, 2-((E)-(2-(1H-indol-3-yl) ethylimino) methyl)-4-((E)-(2-nitrophenyl) diazenyl) phenol (L), were prepared with the stoichiometric ratio of 1: 2 as metal: ligand. These structures were examined by CHN, FT-IR, 1HNMR, and UV–Vis spectroscopy, powder XRD, thermal analysis, and molar conductivity measurement. Based on the experimental findings, complexation with ligands occurs through the N imino and O phenolic atoms. In infrared spectra of complexes, two weak and new bands were formed at 583–598 cm−1 and 449–520 cm−1, which correspond to ν (M-O) and ν (M-N), respectively. The amorphous nature of [Zn(L)2] and the nanocrystalline nature of [Ni(L)2], and [Cu(L)2] were revealed. Also, the quantum chemical calculations were accomplished via DFT approach. The nature of the metal–ligand bonds was checked by NBO and EDA analysis, and it was found that the nature of L → M bonding is mainly covalent. Molecular docking simulations predict significant antitumor properties for the three complexes. Eventually, the antibacterial activity was investigated against two Gram-positive and two Gram-negative bacteria.

Synthesis, characterization, crystal structure, hirshfeld surface analysis and chromotropic properties of halo- bridged copper(II) complexes

In this study, two novel chromotropic binuclear copper(II) complexes were introduced. The complexes were denoted as [LCu(μ-Cl)Cl]2, 1 and [LCu(μ-Br)Br]2, 2 with L representing the chelating ligand N,N-dimethyl-N'-(9-methylanthracenyl)ethylenediamine. To investigate the structures of these complexes, various analytical techniques were employed, including FT-IR, EPR, UV–Vis spectroscopy, TG-DTA, molar conductivity measurements, and elemental analysis. The geometrical property of [LCu(μ-Br)Br]2 was determined using X-ray crystallography, while the intermolecular interactions were studied through Hirshfeld surface analysis. The characterization data provided strong evidence supporting the proposed binuclear structure, wherein two copper (II) centers are connected by two halogen bridges. Remarkably, these complexes exhibit solvatochromism and thermochromism properties, displaying a diverse range of colors in solutions with varying polarities and/or temperatures. Experimental findings suggest that the observed chromotropism can be attributed to the substitution of solvent molecules with the coordinated halogens in the complexes.

Trivalent Metal Complexes of Rich-Hyrdoxy Schiff base Ligand: Synthesis, Characterization, DFT Calculations and Antimicrobial Activity

The design of trivalent metal complexes involves choosing suitable ligands that can bind to the metal and confer the desired properties. In this study, novel trivalent metal complexes (TVMCs) of Ru, Fe, and Cr were synthesized from a newly developed hydroxy-rich Schiff base ligand (LH2) derived from 4,4'-oxydianiline with 2, 4-dihydroxybenzaldehyde, which is referred to as N, N`-bis [ 2,4-dihydroxyphenyl-methylidene] 4,4'-oxydianiline (LH2). The ligand synthesis was performed using reflux without a catalyst in ethanol. The products underwent thorough characterization experimentally by various techniques such as: FT-IR, 1H-NMR, 13C-NMR, Powder XRD, elemental analysis, UV-Visible, conductivity, magnetic susceptibility, and thermal gravimetric analysis. The molar conductance measurements suggest that the complexes are non-electrolytes and do not contain conductive species outside the coordination sphere. Thus they can be formulated as [MLCl(H2O)].nH2O. Magnetic moment and electronic spectral studies confirmed that all complexes exhibit octahedral geometry around the metal ion. Furthermore, density functional theory (DFT) calculations were performed theoretically to investigate the structures, frontier molecular orbitals (HOMO and LUMO), molecular electrostatic potential (MEP), and electron localization function (ELF) for all complexes, utilizing the Gaussian09 software and the B3LYP/6-311+G(d, p) level. In vitro experiments were conducted to evaluate the antibacterial activity of the compounds against both Gram-negative (Escherichia coli) and Gram-positive (Staphylococcus aureus) bacterial species, using the agar diffusion method. The results indicate that the Fe(III)-complex exhibits noteworthy inhibitory effects on both Gram-positive and Gram-negative bacteria, with a maximum inhibition zone.

Synthesis, Identification and Biological Study of New Pharmaceutical Model Based on Amino Acids with Some of Its Complexes

The synthesis of the MBIB ligand by the reaction of the BIB ligand with methionine in 1:1 ratio, and the metal complexes with Ni(II), Cu(II), and Pt(IV) were described. All synthesized compounds were characterized using spectroscopic methods such as FT-IR, 1H NMR, UV-VIS, thermal analysis (TG and DSC), atomic absorption (AAS), elemental microanalysis (C.H.N.S), melting point (m.p.), magnetic susceptibility, molar conductivity measurements, and chloride content. All the complexes were electrolytes, and the suggested geometric shapes for the complexes were octahedral. The magnetic properties of the platinum complex were diamagnetic, while those of the nickel and copper complexes were paramagnetic. All synthesized compounds have good anti-biofilm properties against bacteria (Pseudomonas auroginosa, a gram-negative bacteria), except for C1(Ni), which is inactive against the same bacteria. In addition, the ligand was evaluated as an anti-cancer agent against human breast cancer (MCF-7), but its effectiveness has been shown to be less effective compared to metronidazole.

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)°.

Structural, Characterization, Biological and Studying the Enzyme Activity of some transition metal complexes with 4- )(2- hydroxy phenyl imino) methyl) -2, 6-dimethoxy phenol

A new Schiff bases ligand 4- ((2-hyolroxy phenylimino) methyl) -2, 6-dimethoxyphenol derived from condensation of 2- amino phenol with 4-hydroxy -3, 5-dimethoxy benzaldehyde have been synthesized and characterized by spectroscopy, spectra, Mass spectrum and elemental microanalysis (C.H.N). Metal Complexes with ions have been also synthesized and characterized spectroscopic methods spectroscopy, flame atomic absorption, molar conductivity measurements and magnetic susceptibility. These studies indicate that the moler ratio for the complexes. The complexes showed characteristics octahedral geometry with the (O,N) ligand coordinated in bidentate mode while with showed square planer. The enzyme activity of the ligand and its metal complexes with esterase (AST) have also been studied . the study of enzyme activity indicates that the ligand its metal complexes revealed different inhibition behaviors. The synthesized ligands and their metal complexes have been tested against one type of fungi (candida albicans).

New Metronidazole Derivative and Some of its Complexes with Antibiofilm Study

Synthesis of a new ligand, namely [bis(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl) hydrogen borate] (BIB), utilizing the reaction of metronidazole with boric acid in a (2:1) mole ratio The metal complexes were synthesized utilizing the reaction of (NiCl2.6H2O and CuCl2 .2H2O) with (BIB) ligand in a 2:1 (L:M) mole ratio. All synthesized compounds were characterized utilizing spectroscopic techniques such as infrared (FTIR), nuclear magnetic resonance of protons(1H NMR), ultra violet and visible radiation (UV-Vis), thermal analysis (TG), atomic absorption (A.A.S.), micro elemental analysis (C.H.N.S.), melting point (m.p.), magnetic susceptibility, molar conductivity, and chloride content measurements. All complexes were paramagnetic and electrolyte, and the suggested geometries were the tetrahedral of nickel and the distorted octahedral of copper complexes. Against the Gram-negative bacterium Pseudomonas auroginosa (G-), all synthesized compounds were evaluated as anti-biofilm agents. Strikingly, the copper (II) complexes tested exhibit significant activity against biofilms and were better at removing biofilms than metronidazole (an antibiotic that is currently used to treat infections), ligand (BIB), and nickel (II) complexes.

Synthesis, Spectral Analysis, DFT Calculations, in Vitro Screening, and Molecular Docking of New Metal Complexes with Quinoline and Isoniazid Schiff Base as Antimicrobial and Antioxidant Agents

We herein report the synthesis, spectral analysis, DFT calculations, in vitro and in silico biological activities of novel N'-((2-thioxo-1,2-dihydroquinolin-3 yl)methylene)isonicotinohydr-azide with its Cu(II), Co(II), Ni(II), and Zn(II) complexes have been successfully prepared. The ligand and the complexes were characterized by analytical, FT-IR, 1H NMR, mass, UV–visible spectroscopy, molar conductivity, and magnetic susceptibility measurements. Density Functional Theory (DFT) estimations for the ligand at the DFT/B3LYP level via 6-31 G++ (d, p) replicate the structure and geometry. Furthermore, molecular docking and ADME calculations were also performed to correlate and interpret the experimental results. The antimicrobial activity study illustrated enhancement in the activity of the free ligand upon complex formation, and the Cu(II) complex (MIC 25 µg mL−1) may be considered a promising antibacterial agent, and Ni(II) and Zn(II) complexes (MIC 25 µg mL−1) as promising antifungal agent. Also, synthesized Ni(II) and Zn(II) metal complexes (MIC 3.125 µg mL−1) showed promising anti-TB activity against Mycobacterium tuberculosis. In the antioxidant activity, the Cu(II) complex showed excellent activity as compared to standard drugs and in silico docking studies were carried out against Cytochrome c Peroxidase (PDB ID: 2X08).

Novel azo metal chelates of 3-aminophthalhydrazide derivative: Structural investigation, evaluation of DNA cleavage, anticancer and molecular docking studies

Transition bivalent metal ion (Mn, Co, Ni, Cu, and Zn) complexes derived from an azo ligand (HLCU) having 1,3-diketone moiety with 3-aminophthalhydrazide were prepared and characterized by using elemental analyses, ultraviolet–visible, Fourier transform infrared, nuclear magnetic resonance (1H, 13C), electron spin resonance, molar conductivity and magnetic measurement studies. Molar conductivity value indicated the non-electrolytic nature of all complexes. The ligand coordinates with the metal ion as a tridentate pattern and the binding sites are carbonyl oxygen, hydrazo nitrogen and hydroxy oxygen of phthalhydrazide moiety. The fluorescence spectra of the compounds were recorded and the results revealed that ligand have higher emission intensity than metal complexes. The X-ray powder diffraction indicated that the ligand (HLCU) and nickel(II) complex have orthorhombic crystal lattices. The ligand and metal complexes were subjected to DNA cleavage activity on pUC18 plasmid DNA using the gel electrophoresis method. The cobalt(II) complex completely cleaved DNA and other compounds showing higher cleaving activity than the control. The antitumor activity of the compounds was screened using sulforhodamine B assay towards the breast cancer and leukaemia cancer cell lines. Manganese(II), cobalt(II) and nickel(II) complexes have more promising activity, and the IC50 value is < 10 μg/mL against the leukaemia carcinoma cell line, which is equally potent as the positive control (adriamycin). The molecular docking study was used to find the binding mode of ligand and complexes of cobalt(II) and nickel(II) towards the molecular target protein receptor. The binding affinity of these compounds is −9.8, −13.6 and −10.5 kcal/mol respectively. The cobalt(II) complex has a more effective binding nature than the ligand and nickel(II) complex. Drug-likeness character indicates moderate activity of HLCU, and [Co(HLCU)(H2O)3], [Ni(HLCU)H2O] complexes, in agreement with invitro results.

Synthesis, Characterization, Antibacterial and Antioxidant Activities of Cu(II), Ni(II), and Zn(II) Mixed Ligand Complexes Containing Isoniazid Based Bidentate Schiff Base

Two mixed ligands (L1, L2), L1 = N-(4-methoxybenzylidene) isonicotinohydrazone, L2 = 2-aminophenol, and their metal (Cu2+, Ni2+, and Zn2+) complexes with stoichiometry (1:1:1) were synthesized and characterized by analytical and physico-chemical techniques such as conductivity, magnetic susceptibility measurements, IR-spectra, and UV-Visible spectra. All of the metal complexes were 1:1 electrolyte, according to the molar conductance measurements. It can be concluded from the IR study that the ligands were coordinated to the corresponding metal ions through N and O donor sites of the azomethine nitrogen atom and the carbonyl oxygen atom. Magnetic moment and UV-Vis spectra data confirmed that square planar geometry for Cu(II) and Ni(II) complexes, and tetrahedral structure for Zn(II) ion complex. The metal complexes derived from L1 and L2 were tested against Escherichia coli and Pseudomonas sp. Among the tested compounds, Cu(II) complex showed higher antibacterial activity over both bacterial strains against reference drug Kanamycin-30. Moreover, synthesized metal complexes exhibited moderate antioxidant activity than the Schiff base. Cu(II) complex was found to be most active whereas, Zn(II) complex showed the lowest antioxidant activity comparable to the BHT.

Designing of some novel Pd(II), Ni(II) and Fe(III) complexes: Synthesis, structural elucidation, biomedical applications, DFT and docking approaches against Covid-19

A new class of bio-active Pd(II), Ni(II) and Fe(III) complexes [Pd(L)(COOCH3)2](H2O)2, [Ni(L)2(NO3)2](H2O), and [Fe(L)2(NO3)2](NO3)(H2O)2 have been constituted by utilizing the guanidine-based ligand (BSG) = N-Benzothiazol-2-yl-guanidine. The micro-analytical results of the structural characteristics were validated by UV-Visible, FT-IR, 1H-13C NMR, elemental analysis, molar conductance, TGA, mass spectral, XRD data and magnetic susceptibility measurements. The Ni(II) and Fe(III) metal chelates depicted an octahedral geometry, while the Pd(II) metal chelate display an square planar geometry. The optimized molecular structures have been scrutinized by DFT method. In vitro anticancer activities of the BSG, Pd(II), Ni(II) and Fe(III) metal chelates were evaluated on HCT-116 colon cancer cells, HepG-2 hepatic cellular carcinoma cells, and MCF-7 breast carcinoma cells and biocompatibility characteristics were determined by using the Sulforhodamine B (SRB) assay. According to the findings of the study, Pd(II) metal chelates showed considerable anticancer properties in the breast carcinoma MCF-7 cancer cells. The antioxidant capacities of metal complexes were validated using the DPPH free radical scavenging method. The complexes have good antioxidant activities with the DPPH radical. Also, the synthesized products were investigated for their antibacterial and antifungal activities against bacterial organisms including (S. marcescence, M. luteus, and E. coli) in addition to fungi (A. flavus, C. candidum, and F. oxysporum). Among all the evaluated compounds, it was found that BSGPd possessed remarkable antibacterial activity toward M. luteus and antifungal activity toward G. candidum. The demonstrated acceptable bioactivities for several of these compounds support the basic design concept of integrating essential bioactive patterns for potential therapeutic benefit. Furthermore, a molecular docking (an in silico approach) study was performed with 7BQY to check the activity of the investigated compounds against COVID-19

In silico, in vitro and docking exploration for some novel coordination complexes derived from bioactive indole moiety

The reaction of 5-methyl-3-phenyl-1H-indole-2-carbohydrazide with 4-methoxybenzaldehyde gave the new ligand molecule; N'-(4-methoxybenzylidene)-5-methyl-3-phenyl-1H-indole-2-carbohydrazide. The novel Cu(II), Co(II) and Zn(II) coordination complexes have been successfully prepared. The newly prepared ligand and its coordination complexes were characterized by analytical, FT-IR, 1H NMR, mass, UV-visible, molar conductivity, and magnetic susceptibility measurements. The spectral data reveal the octahedral geometry for all the metal (II) complexes. DFT estimations for the ligand at the DFT/B3LYP level via 6-31G++ (d, p) replicate the structure and geometry. Furthermore, molecular docking and ADME calculations were also performed to correlate and interpret the experimental results. The biological activity study illustrated enhancement in the activity of the free ligand containing bioactive indole moiety upon complex formation. The newly prepared Cu(II) and Zn(II) coordination complexes may be considered a promising antibacterial and antifungal agent. The Cu(II) and Zn(II) complexes showed MIC 12.5 µg mL−1 against E. coli, S. aureus and C. oxysporum. Also, the Zn(II) complex showed promising anti-TB activity against M. tuberculosis (MIC 3.125 µg mL−1). Further, the study extended to evaluate their in vitro antioxidant activity, and in silico docking study against Cytochrome c Peroxidase (PDB ID: 2 × 08), the Cu(II) complex showed excellent activity as compared to standard drug.

Rapid ultrasound-assisted synthesis, characterization, DFT, molecular docking, and anticancer activity of palladium and zinc complexes with 2,6-dimethoxybenzoic acid: A comprehensive study

In this work, we present a thorough investigation encompassing various aspects of zinc and palladium complexes synthesized with 2, 6-dimethoxybenzoic acid. The complexes were prepared through an ultrasonic reaction, offering a rapid, cost-effective, and environmentally friendly method. Characterization of the complexes, prepared in a 1:2 metal-to-ligand ratio, was carried out using elemental analysis, infrared spectra, proton nuclear magnetic resonance, molar conductivity, and melting point measurements. The results revealed that the ligand exhibited chelating bidentate behavior, forming coordination bonds through both oxygen atoms of the carbonyl group. The prepared complexes were evaluated for their anticancer activity against breast cancer and colon cancer cell lines. Remarkably, the complexes exhibited significantly higher cancer cell-killing potential compared to the commonly used drug 5-fluorouracil, with cell death rates reaching 99% for both complexes. To gain insights into the underlying mechanisms of this enhanced anticancer activity, molecular docking studies were conducted, revealing a binding energy of no more than -9.14 kcal/mol between the complexes and the amino acids of the cancer cells. Furthermore, theoretical studies employing Density Functional Theory (DFT) were performed to provide additional diagnostic insights. These studies encompassed molecular structural analysis, computational vibrational properties, natural bond orbital analysis (NBO) and FMOs, electronic properties (UV–Vis spectra), average local ionization energy (ALIE), electrostatic potential (ESP), electron localization function (ELF), and reduced density gradient (RDG/NCI) analyses. The comprehensive investigation presented in this study sheds light on the synthesis, characterization, theoretical analysis, and remarkable anticancer potential of zinc and palladium complexes with 2,6-dimethoxybenzoic acid.

Ni(II)-Salophen-Comprehensive Analysis on Electrochemical and Spectral Characterization and Biological Studies.

New aspects of the Ni(II)-salophen complex and salophen ligand precursor were found during deep electrochemical and optical characterization, as well as biological studies for new pharmacological applications. Physicochemical and spectroscopic methods (1H- and 13C-NMR, FT-IR and UV-Vis, electrospray ionization mass spectroscopy, thermogravimetric analysis, and molar conductance measurements) were also used to prove that the salophen ligand acts as a tetradentate and coordinates to the central metal through nitrogen and oxygen atoms. The electrochemical behavior of the free Schiff salophen ligand (H2L) and its Ni(II) complex (Ni(II)L) was deeply studied in tetrabutylammonium perchlorate solutions in acetonitrile via CV, DPV, and RDE. Blue films on the surfaces of the electrodes as a result of the electropolymerization processes were put in evidence and characterized via CV and DPV. (H2L) and Ni(II)L complexes were tested for their antimicrobial, antifungal, and antioxidant activity, showing good antimicrobial and antifungal activity against several bacteria and fungi.