Fabrication, structural inspection, stability studies in solution and DFT calculations of some novel complexes drived from 4-(Benzothiazol-2-yliminomethyl)-phenol ligand: Pharmaceutical applications supported by molecular docking approach

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141284 - 141284

Опубликована: Янв. 1, 2025

Язык: 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, 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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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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Green corrosion inhibitors for nickel in acidic media utilizing novel imine ligand and its Zn (II) metal chelate supported by DFT calculation

Journal of Molecular Liquids, Год журнала: 2024, Номер 416, С. 126468 - 126468

Опубликована: Ноя. 17, 2024

Язык: Английский

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Design, Preparation, Characterization, Density Functional Theory, and HOMO‐LUMO Perspective of Fe₃O₄@SiO₂‐Pr‐NH‐IC as a New Nanomagnetic Chemosensor

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(2)

Опубликована: Янв. 12, 2025

ABSTRACT In this research, the Fe 3 O 4 @SiO 2 ‐Pr‐NH‐IC magnetic nanoparticles (MNPs) were synthesized based on nanoparticles. Initially, was coated with tetraethylorthosilicate (TEOS) to produce , which functionalized by reaction 3‐aminopropyl three‐methoxy silane (APTMS) yield ‐Pr‐NH followed treatment indole‐3‐carbaldehyde (IC) obtain as target hybrid organic and inorganic material. The analyzed using photoluminescence spectroscopy. It shown that compound can selectively detect Al 3+ ions in aqueous media among various cations, a limit of detection (LOD) 2.47 × 10 −6 M. Comprehensive DFT calculations carried out utilizing B3LYP functional conjunction 6‐311g (d,p) LANL2DZ basis sets analyze ground state system. To elucidate interaction mechanism, MEP map generated, full geometry optimization performed. Additionally, electronic properties chemical reactivity examined through HOMO‐LUMO analysis at same computational level. findings revealed incorporation ion significantly enhances Pr‐NH‐IC + complex comparison free structure. These suggest has significant potential for development advanced sensor systems selective environments. Future research could focus modification nanostructure enhance its sensitivity selectivity toward other environmentally biologically relevant metal ions. integration material into portable sensing devices or real‐time system pave way practical applications environmental monitoring water quality assessment.

Язык: Английский

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A highly substituted isoquinolinethione: Synthesis, crystal structure, DFT analysis and molecular docking studies against a series of the SARS-CoV-2 proteins

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141527 - 141527

Опубликована: Янв. 1, 2025

Язык: Английский

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Development of Some Novel Hydrophilic Schiff Base Complexes: Synthesis, Spectroscopic Characterization, and DFT Calculation DNA‐Binding and Biomedical Studies Supported by Molecular Docking Approach

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

Опубликована: Фев. 25, 2025

ABSTRACT Several unique transition metal chelates of ESSA = sodium;4‐[(3‐ethoxy‐2‐hydroxy‐benzylidene)‐amino]‐benzenesulfonate and its Cu(II), Fe(III), VO(II), Pd(II) were developed. Various spectral physicochemical experiments carried out to ascertain the geometrical form compounds under exploration. Spectrum info imine azomethine ligand was employed for clarification alterations structure triggered by complex formation. The formation complexes deploying continuous variation molar ratio explored, findings coincided with those observed in solid compounds, a (M:L) being (1:2) all complexes, except is (1:1) metal‐to‐ligand ratio. Electronic spectra magnetic moments can be applied derive data concerning geometric formations. activation thermodynamic variables related thermal breakdown identified using Coats–Redfern approach. coordinates Cu(II) through square planner geometry, Fe(III) into octahedral VO(II) pyramidal based on correlation techniques used inquiry DFT calculation. novel tested DNA binding spectroscopy, viscosity, gel electrophoresis. Intercalation or replacement modes hypothesized their interaction CT‐DNA. Molecular docking studies conducted analyze protein‐generated compounds' affinity. antibacterial, anticancer, antioxidant properties evaluated vitro. ESSAPd excelled over free ineffective therapy.

Язык: Английский

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Tailoring of Novel Ru (III) and Cr (III) Salen Complexes as Catalysts for a Sustainable and Green Synthesis of Dihydro‐tetrazolo [1,5‐a] thiazolo [4,5‐d] pyrimidin‐6‐yl morpholine: Experimental and Theoretical Approaches

Applied Organometallic Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 15, 2024

ABSTRACT Two novel Cr (III) and Ru salen complexes based on {3,4‐Bis‐[(5‐chloro‐2‐hydroxy‐benzylidene)‐amino]‐phenyl}‐phenyl‐methanone ligand (CSAB) were synthesized. The characterized using various spectral analytical methods. catalytic performance of the CSAB was investigated via a four‐component condensation reaction involving aromatic aldehydes, rhodamine, morpholine, 5‐aminotetrazole under mild, environmentally friendly conditions. Different Lewis acids, bases, ionic liquid catalysts, solvents, catalyst amounts assessed to optimize parameters. Both systems demonstrated robust activity strictly managed conditions, with heterogeneous CSAB‐Ru showing superior efficacy compared homogeneous CSAB‐Cr catalyst. study confirmed capabilities both evaluated their recyclability reusability. (CSAB‐Ru) could be reused seven times, whereas (CSAB‐Cr) recycled four times. strong selectivity, resulting in high product yields. provides insights into synthetic applications complexes, highlighting potential organic transformations. It emphasizes ease use, safety, stability, component availability, quick yields, making them promising for future industrial applications.

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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