Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches

Journal of Taibah University for Science, Год журнала: 2024, Номер 18(1)

Опубликована: Май 12, 2024

2-Guanidinobenzimidazole (BIG) and Imidiazole (I) ligands were utilized to synthesize Cu(II), VO(II), Ag(I), Pd(II) as mixed ligand complexes. All studied molecules characterized through various spectral, analytical computational studies find out their chemical structure. TGA was applied identify the occurrence of H2O besides mono-nuclear property isolated These complexes proved DFT study confirm coordinating site that proposed displays optimal three-dimensional structures compounds. The binding affinity tested with CT-DNA has been agarose gel, electronic spectroscopy viscosity measurements. Furthermore, might bind electrostatically exterior contact, replacement, intercalation groove surface good affinity. In-vitro anti-bacterial, anti-fungi, cytotoxic antioxidant activities are performed for all MOE-docking simulation results indicate promising inhibitory features BIGIPd complexes, in agreement in-vitro results.

Язык: Английский

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Design, Preparation, Physicochemical Characterization, and DFT Calculations of Some Novel Complexes Based on Bi‐Dentate Imine Ligand: Biomedical Applications and Molecular Docking Approach

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(3)

Опубликована: Фев. 11, 2025

ABSTRACT The complexes of Pd (II), VO Cu and Ni (II) with Schiff base (ABDS) derived from 2‐aminobenzothiazole 4‐(diethylamino)salicylaldehyde have been prepared. Various spectroscopic methodologies for analysis, which might include 1 H, 13 C NMR, infrared spectra (IR), ultraviolet–visible (UV–vis), magnetic values, applied to elucidate the construction these chemicals. For each complex, most suitable form has proposed as a result. chemical compound behaves bi‐dentate via NO donors into material ions within octahedral shape about 2+ , geometry square pyramidal planner around ion. substances were tested against different bacterial fungal strains. They demonstrated effective inhibition harmful bacteria under study cytotoxic activity (IC 50 ) (HCT‐116 cell line), (HepG‐2), (MCF‐7). metal chelates shown possess more antimicrobial than free chelate. ABDS ligand had only moderate antioxidant activity, but combined forms V (IV), exhibit ligand. These findings also corroborated hypothesis that combinations produced effects DPPH radicals comparable those regular vitamin C.

Язык: Английский

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Fabrication, Preparation, Physicochemical Characterization, and Theoretical Studies of Some Novel Schiff Base Ciprofloxacin Metal Complexes: DNA Interaction and Biomedical Applications

Applied Organometallic Chemistry, Год журнала: 2024, Номер 38(11)

Опубликована: Авг. 24, 2024

ABSTRACT Novel compounds with pharmacological activity were synthesized from Pd(II), Fe(III), Cr(III), Ni(II), and Cu(II) ions 1‐cyclopropyl‐6‐fluoro‐4‐(2‐hydroxy‐phenylimino)‐7‐piperazin‐1‐yl‐1,4‐dihydro‐quinoline‐3‐carboxylic acid (CFAP). The ligand's NH OH groups allowed it to interact the metals as a neutral tridentate. investigated novel described using 1 H 13 C NMR spectra, FT‐IR spectrums, TGA UV–Vis (conductance of molecules), CHN‐analysis. Additionally, pH profile CFAP complexes indicated great stability, complexes' stability constant was discovered in solution. To extract important properties for its complexes, computational research used, CFAPCu, CFAPCr, CFAPNi, CFAPFe have octahedral geometry, while CFAPPd has square planar geometry. investigate molecular density functional theory calculations (DFT) carried out. molar ratio continuous fluctuation data confirmed that (M:L) (1:1). In vitro tests conducted evaluate Schiff base's antimicrobial action ligand metal chelates against fungal bacterial infections. findings showed efficacy is follows: When compared fluconazol ofloxacin reference medications, highly inhibitor complex. carcinogenic potential Hep‐G2, MCF‐7, HCT‐116 cell lines. As medication vinblastine, results once again demonstrated most active agent. Moreover, demnstrated strong reactivity capturing free radicals when their antioxidant investigated. Viscosity, spectral investigations, gel electrophoreses used identify interaction between DNA. Every examined compound shown be an enthusiastic DNA binder by viscosity spectrophotometric titration investigations. heightened hydrophobic electrostatic interactions aromatic rings could cause this. Ultimately, these regarded promising bioactive substances.

Язык: Английский

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Insights into microwave‐promoted synthesis of 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives catalyzed using new Pd (II),Cu (II),VO (II), and Ag(I) complexes as a heterogeneous catalyst and computational studies

Applied Organometallic Chemistry, Год журнала: 2024, Номер 38(8)

Опубликована: Июнь 18, 2024

Four novel Pd (II), Cu VO and Ag(I) complexes were prepared from benzimidazole ligand through bidentate chelating mode. Alternative spectral analytical tools applied to elucidate their structural molecular formulae. This study was extended investigate stability stoichiometry of in solution, using standard methods. In addition, the best atomic distribution within forms obtained via density functional theory (DFT) method. computational fed us with significant physical characteristics for differentiation. Also, DFT/time‐dependent DFT computations performed applying (B3LYP/6‐311++G[d,p]/aug‐cc‐pVTZ/aug‐cc‐pVTZ‐PP) level order electronic behavior compounds. These results demonstrated good agreement experimental data. Computational data discriminate (II) complex by some features, which may be promising catalytic field. selected play a function synthesize 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives microwave irradiation one‐pot reaction. The catalyst this application based on history properties expected theoretically. A condensation reaction 3‐methyl‐5‐pyrazolone, aromatic aldehyde, 5‐aminotetrazole carried out under mild conditions irradiation. All optimized among those variable Lewis acid catalysts comparison our new complexes. DOBPAPd displayed superiority overall trials high yield, short time, green (solvent H 2 O/EtOH). recovery hetero succeeded reused same efficiency up five times after that reduced. mechanism action proposed ability adding extra‐bonds over z ‐axis supported theoretical aspects.

Язык: Английский

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Design, Characterization, and DFT Exploration of New Mononuclear Fe(III) and Co(II) Complexes Based on Isatin-hydrazone Derivative: Anti-inflammatory Profiling and Molecular Docking Insights

Journal of Molecular Structure, Год журнала: 2024, Номер 1319, С. 139494 - 139494

Опубликована: Июль 29, 2024

Язык: 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, Год журнала: 2024, Номер 38(11)

Опубликована: Июль 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.

Язык: Английский

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Facile synthesis, structural elucidation, non-linear optical properties and biological evaluation of some novel tetra-dentate azomethine complexes supported by DFT calculation and molecular docking approach

Journal of Molecular Structure, Год журнала: 2024, Номер 1326, С. 141083 - 141083

Опубликована: Дек. 13, 2024

Язык: 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, Год журнала: 2024, Номер 38(11)

Опубликована: Авг. 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.

Язык: Английский

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Synthesis, Characterization, and In Vitro Antimicrobial Studies of New Mn(II), Fe(III) and Ni(III) Complexes Based on 4-[(2 sulfanylphenyl)diazenyl]naphthalen-1-ol ligand

Journal of the Indian Chemical Society, Год журнала: 2025, Номер unknown, С. 101601 - 101601

Опубликована: Янв. 1, 2025

Язык: Английский

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Enhanced Antimicrobial Activity: Synthesis and Structural Analysis of Co(II) and Cu(II) Coordinated Metal Complexes with Azo-Thiol NS Bidentate Ligands

Journal of the Indian Chemical Society, Год журнала: 2025, Номер unknown, С. 101610 - 101610

Опубликована: Фев. 1, 2025

Язык: Английский

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