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, Год журнала: 2025, Номер 39(3)

Опубликована: Фев. 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

Язык: Английский

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Tailoring of novel water soluble Pd(II), Cu(II), Fe(III) and VO(II) chelates based on 4-[(5-bromo-2-hydroxy-benzylidene)-amino]-benzenesulfonate ligand: Synthesis, spectral investigations, DNA interaction and pharmaceutical applications supported by molecular docking approach

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141780 - 141780

Опубликована: Фев. 1, 2025

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, 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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Tailored Silica‐Based Sensors (SBA‐Pr‐Ald‐MA) for Efficient Detection of Iron (III) Ions: A Comprehensive Theoretical and Experimental Viewpoint

Applied Organometallic Chemistry, Год журнала: 2024, Номер 39(1)

Опубликована: Дек. 10, 2024

ABSTRACT The synthesis and characterization of SBA‐Pr‐Ald‐MA as a modified mesoporous silica material made from SBA‐15 are presented in this work. Meldrum's acid (MA), 2‐chloroquinoline‐3‐carbaldehyde, 3‐(chloropropyl)‐trimethoxysilane were used to functionalize the SBA‐15. detection limit 7.80 × 10 −8 M for demonstrated its exceptional selectivity toward Fe 3+ ions. Density functional theory (DFT) calculations conducted using B3LYP/6‐311g(d,p)/LANL2DZ investigate molecular electrostatic potential (MEP), geometry optimization, orbital analysis, quantum chemical descriptors, photoinduced electron transfer (PET). Geometry optimization MEP diagram verified mechanism interaction obtained experimental results. PET analysis indicated that electrons transition LUMO Pr‐Ald‐MA + complex, leading maximum fluorescence quenching efficiency. Future research could explore sensor's application real‐world environmental monitoring systems extend detect other hazardous metal

Язык: Английский

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Probing the biological activity of isatin derivatives against human lung cancer A549 cells: Cytotoxicity, CT-DNA/BSA binding, DFT/TD-DFT, topology, ADME-Tox, docking and dynamic simulations

Journal of Molecular Liquids, Год журнала: 2025, Номер unknown, С. 127475 - 127475

Опубликована: Апрель 1, 2025

Язык: 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, Год журнала: 2024, Номер 38(6)

Опубликована: Апрель 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.

Язык: Английский

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Bischalcone derivatives with fluorine and methoxy functional groups: Synthesis, molecular docking, and biological evaluation as potential anticancer agents

Journal of Molecular Structure, Год журнала: 2025, Номер 1329, С. 141468 - 141468

Опубликована: Янв. 15, 2025

Язык: Английский

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Molecular Dynamics and DFT Structural, Spectroscopic, Electronic, and Biochemical Characterization of 2‐(1‐Methyl‐2‐Oxoindolin‐3‐Ylidene) Malononitrile Using Noncovalent Interaction Analysis

ChemistrySelect, Год журнала: 2025, Номер 10(8)

Опубликована: Фев. 1, 2025

Abstract DFT method was used for quantum computational investigations such as structure optimization IR spectrum, Raman and UV–vis spectroscopy. The gas phase employed molecular geometry wavenumber calculations, whereas the TD‐DFT calculation performed in gas, methanol, DMSO. PED evaluated using VEDA software. Hirshfeld surface analysis undertaken to explore interaction between molecules on crystal surface, confirming considerable contribution from O…H (10.6%), C…H/H…C (13.4%), C…C (16.2%), H…H (15.9%), N…H / H…N (38.4). MEP maps, Chemical reactivity, area assessment were also investigated. ELF utilized show electron delocalization inside molecule. Topological investigation of Mullikan distribution charge accomplished. We NBO evaluate transfer molecules. impact temperature thermodynamic parameters entropy, enthalpy, Gibbs free energy Theoretical bioactivity compound tested electrophilicity index. Binding interactions ligand proteins 8FH8, 8FH7, 8FH5, 4JIR, 4JIH explored docking techniques. characteristics identified based its drug‐like properties. To investigate biomolecular stability, we a dynamics simulation (MDS).

Язык: Английский

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Unravelling the binding mode of ambroxol drug with DNA by biophysical, electrochemical and molecular dynamics simulation studies

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141960 - 141960

Опубликована: Март 1, 2025

Язык: Английский

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