Development of tripodal imine metal chelates: Synthesis, physicochemical inspection, theoretical studies and biomedical evaluation

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 162, P. 112248 - 112248

Published: Feb. 28, 2024

Language: Английский

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Design, synthesize, physicochemical characterization, nonlinear optical properties structural elucidation, biomedical studies, and DNA interaction of some new mixed ligand complexes incorporating 4,6‐dimethylpyrimidine derivative and imidazole ligand

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(6)

Published: April 7, 2024

This study was planned to prepare new mixed ligand chelates derived from N‐(4,6‐dimethylpyrimidin‐2‐yl)‐3a,4,5,6,7,7a‐hexahydro‐1H‐benzimidazol‐2‐amine (BIP), and imidazole (I). They identified through CHN study, spectroscopic (NMR, FT‐IR, UV–Vis), conductivity, magnetic susceptibility, mass analysis, thermal analysis. Correlation between all results exposed that the BIP performed as a bi‐dentate NN donation locations, where co‐ligand shows N–H monodentate. The optimization for studied led formation of distorted octahedral geometry BIPICu BIPIVO chelates, (tetrahedral square planar) BIPIAg BIPIPd respectively, around metal salt. B3LYP level, B3LYP/6‐311G** level free ligand, B3LYP/6–311G**‐LANL2DZ functional solid were used in density theory (DFT) calculations. findings showed DFT calculations produce conclusions are consistent with those experiments. resulting compounds' nonlinear optical properties examined by calculating hyperpolarizability ( β ) molecular polarizability α parameters, which gave rise several unexpected synthesized compounds. Using agar well diffusion method, antimicrobial activity produced compounds experimentally confirmed against subset G+ G− bacteria. To ascertain how these substances attach targeted protein binding sites, docking mechanism microbially resistant their suppressed microbial pocket receptors investigated. Also, DNA estimated structures tested electronic absorption spectrum, viscosity estimation, gel electrophoresis. Data proposed link using an intercalation, electrostatic, covalent mechanism. Moreover, antioxidant performance governed radical scavenging techniques vitro. In addition, MTT assay has been worked out explore vitro cytotoxic impending. All assumed antimicrobial, antitumor, performances cause them suggest drugs.

Language: Английский

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Design, Synthesis, Physico‐Chemical Characterization, Stability Determination, and Biomedical Applications of Some Novel Tetra‐Dentate Imine Metal Chelates Supported by Theoretical Approaches: Bridging Coordination Chemistry and Life Sciences

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(3)

Published: Feb. 17, 2025

ABSTRACT The synthesis of 4‐Bromo‐2‐({2‐[(5‐bromo‐2‐hydroxy‐benzylidene)‐amino]‐5‐nitro‐phenylimino}‐methyl)‐phenol (BSNP ligand), a straightforward, highly adjustable, and efficient BSNP ligand, was demonstrated. Four novel ligand coordinating compounds were created. structures these clarified by variety spectroscopic analytical techniques, such as elemental analysis (CHN), spectroscopy (IR, NMR, mass spectrometry), conductivity, magnetic susceptibility, UV–Vis spectrum studies, theoretical investigations. Additional the showed that they surrounded an octahedral‐coordinating environment. With conductance values ranging from 0.9.60 to 11.87 Ω −1 cm 2 mol , molar Fe (III), Zn (II), Cu Ru (III) complexes are non‐electrolytes in fresh DMSO solutions, with exception BSNPRu complex, which is mono electrolyte. According IR spectra, uses (N O) donor sites (C=N C‐O) groups moiety coordinate through metal ions tetra‐dentate form. A 1:1 (metal:ligand) ratio proposed Job's approach based on data solution complexation. stability constant ( K f ) values, complexes' order found be BSNPFe > BSNPCu BSNPZn. pH profile under study stable throughout broad range, usually between = 4 10. geometric coordination capabilities inferred use electronic studies. To gain deeper insights into reactivity potential biological activity synthesized complexes, DFT calculations performed. computational carried out using DFT/B3LYP/6‐311g (d,p)/LANL2DZ level gas phase explore active quantum chemical compounds. Building encouraging results our in‐vitro analyses, demonstrated notable antimicrobial, antifungal, anticancer properties molecular docking simulations subsequently performed further substantiate promising activities. anti‐pathogenic generated materials experimentally verified against subset gram (+) (−) bacteria well some fungi agar diffusion method. Additionally, BSPN ligand's its compounds' cytotoxic action liver cells, breast, colon cancers investigated. Furthermore, examined ability suppress DPPH radical examined. landing ascertain how produced attached specific protein binding sites. Some chelates incorporating their elucidated different physico‐chemical, computational. Moreover, all new investigated tested vitro selected microbial strains cancer cell lines free radicals. biomedical applications confirmed

Language: Английский

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Design, synthesis, structural inspection, and DFT calculation of some novel imine ciprofloxacin metal chelates: A novel approach for pharmaceutical applications and DNA interaction

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(11)

Published: July 28, 2024

Novel compounds with pharmacological activity were synthesized from Pd (II), Fe (III), Cr Ni and Cu (II) ions 4‐{2‐(3‐carboxy‐1‐cyclopropyl‐6‐fluoro‐7‐piperazin‐1‐yl‐2,3‐dihydro‐1H‐quinolin‐4‐ylideneamino)‐phenylimino}‐1‐cyclopropyl‐6‐fluoro‐7‐piperazin‐1‐yl‐1,4‐dihydro‐quinoline‐3‐carboxylic acid (CFPD). The newly have been investigated by 1 H‐ 13 C‐NMR spectra, Fourier transform infrared CHN analyses, ultraviolet‐visible mass molar conductivity, magnetic moment measurements. In addition, the pH profile of CFPD complexes showed remarkable stability, their stability constant was identified in solution. To find out essential characteristics for its to investigate molecular geometry, computational analysis occurred. Through nitrogen OH carboxylate groups, ligand interacted metal form CFPDPd complex a square planar geometry CFPDCu, CFPDCr, CFPDNi, CFPDFe octahedral geometry. M:L ratio 1:1 demonstrated sequence variation techniques’ outcomes. effect imine on bacterial community chelate examined within vitro using range fungal viral pathogens findings that effectiveness antimicrobial went directive: when compared highly suppressor complex, fluconazol ofloxacin as model medication. novel ligand’s complexes’ cytotoxic potential against Hep‐G2, MCF‐7, HCT‐116 cell lines also studied. once more indicated that, vinblastine medication, is most active agent. high reactivity catching free radicals antioxidant examined. By application viscosity, spectrum analysis, gel electrophoreses, interaction among chelates DNA determined. Studies viscosity spectrophotometric titration every substance test strong binder. Increased hydrophobic electrostatic interactions between aromatic rings could be cause this. conclusion, these effective bioactive agents.

Language: Английский

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Synthesis, Structural Characterization, Anticancer, Antimicrobial, Antioxidant, and Computational Assessments of Zinc(II), Iron(II), and Copper(II) Chelates Derived From Selenated Schiff Base

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(12)

Published: Aug. 26, 2024

ABSTRACT Novel selenated azomethine ligand (MSeOH) and its Zn(II), Fe(II), Cu(II) chelates were synthesized. Their chemical structures confirmed by molar conductivity, thermal analysis, X‐ray diffraction, IR, NMR, MS spectroscopic techniques. The antitumor antimicrobial properties evaluated against various mammalian cells pathogenic strains. Furthermore, the antioxidant activities also assessed using DPPH SOD bioassays. To gain a deeper understanding of molecular structure electronic these complexes, density functional theory (DFT) study was conducted. parameters examined in this provide valuable insight into bonding, properties, reactivity, polarity compounds under investigation. biological theoretical results point to promising complexes.

Language: Английский

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A comparative study for the efficiency of Pd (II) and Fe (III) complexes as efficient catalysts for synthesis of dihydro‐7H‐5‐thia‐hexaaza‐s‐indacen‐6‐one derivatives supported with DFT approach

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(11)

Published: Aug. 4, 2024

Two novel complexes were synthesized by the reaction of benzothiazol‐pyrimidin‐2‐ylidene ligand (BTP) with Pd (II) and Fe (III) ions. A variety various spectral analytical methods (infrared, 1 H/NMR, 13 C/NMR, electronic spectra, CHN analyses, mass thermogravimetric analysis, magnetic susceptibility) used to characterize investigated BTP its complexes. Correlation experimental results density functional theory calculation proves that geometry BTP‐Fe complex is octahedral, whereas BTP‐Pd square planner. The catalytic effectiveness tested for three‐component condensation process under moderate environmentally friendly conditions. Moreover, effects different Lewis acid, basic, ionic liquid catalysts, as well solvent catalyst dose on investigated. Both catalysts demonstrated strong capability in carefully regulated ideal circumstances. Heterogeneous exhibited superior performance compared homogeneous BTP‐Fe. All products obtained high TOF (turnover frequency) numbers presence these which indicate efficiency synthesis dihydro‐7H‐5‐thia‐hexaaza‐s‐indacen‐6‐one derivatives. two catalysts' recycling reusability reactions also could be reused up seven times efficiency, but (BTP‐Fe) only recycled four times. Furthermore, mechanism was suggested supported DFT calculation. simplicity, safety, stability, use commercially available quick times, excellent yields make it promising future industrial use.

Language: Английский

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Chitosan/betanin-silver nanocomposite: Synthesis, characterization and anticancer activity

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114234 - 114234

Published: March 1, 2025

Language: Английский

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A robust synthesis, physicochemical characterization, Stability determination and potential biomedical applications of novel Salen complexes supported by theoretical approaches

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142060 - 142060

Published: March 1, 2025

Language: Английский

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Computational, spectroscopic, sensor and biological studies of Cu(II) complex of Fluoro substituted Schiff base

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100582 - 100582

Published: March 23, 2024

Schiff base ligand (FHPB - 2-[N-(fluorophenyl)-4-hydroxy-4-phenyl] 3-butene), and its copper complex Cu[FHPB]2 were prepared the structural framework of compounds characterized by analytical, spectroscopic DFT calculation techniques. The result suggests that, Cu[FPB]2 possesses square planar geometry. Electrochemical studies reveal that is quasi reversible in nature. Sensing ability with various cations analyzed absorption emission spectral techniques infer FHPB highly sensitive selective sensor for Cu2+ ion as compared to other selected metal ions. Antimicrobial activities against bacterial fungal strains checked Disc Diffusion method. DNA interaction spectrophotometric spectrofluorometric analysis illustrates synthesized interact calf thymus way an intercalation mode. Moreover, binding demonstrated molecular docking it evidences strong CT-DNA double helix.

Language: Английский

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Development of new thiazole‐guanidine complexes as rapid and recoverable catalysts for the synthesis of 6‐piperidin‐dihydro‐thia‐hexaaza‐s‐indacene derivatives supported by DFT studies

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(6)

Published: April 2, 2024

In this study, the focus was on synthesizing metal chelates of Fe(III), Ni(II), and Pd(II) using thiazole‐guanidine derivatives. Various spectral analytical methods were employed to elucidate structural characteristics determine molecular formulae these chelates, including infrared (IR(, 1 H‐NMR 13 C‐NMR, ultraviolet–visible (UV–vis), CHN, XRD data, mass spectrometry, thermal conduction, measures magnetism, used clarify structures compounds. The optimized have been scrutinized by DFT method. Correlation between all spectroscopic calculation revealed an octahedral‐coordinating environment surrounding Fe 3+ ion, [Fe (BTG) 2 (NO 3 ) ].NO .2H O Ni 2+ , [Ni ].H cation distorted square planner Pd [Pd (COOCH ].2H cation. examination stability stoichiometry complexes in solution conventional techniques has incorporated into investigation's scope. Under mild reaction conditions, green technique carry out a condensation for aromatic aldehyde, rhodanine, pipredine, 5‐aminotetrazol generate derivatives 6‐piperidin‐dihydro‐thia‐hexaaza‐s‐indacene comparison our new complexes, conditions those variable Lewis acid catalysts. general, tests conducted under high yield, speedy, environmentally friendly solvent (H O/EtOH) BTGPd catalyst showed superiority over others. Additionally, hetero‐catalyst recovery proved successful could be with same efficiency up six times before started decrease. effectiveness catalytic procedure validated through thorough density functional theory (DFT). analysis showcased distinctive complex proposed logical mechanisms that elucidated crucial physical parameters responsible superior performance complex.

Language: Английский

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