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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Functionalizing UiO-66-NH2 by 4-chloro-3-formylcoumarin, as an optical chemosensor of Al3+ and F− and its computational studies

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140947 - 140947

Опубликована: Ноя. 1, 2024

Язык: Английский

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Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Studies of Dimeric and Polymeric Cadmium Complexes

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140516 - 140516

Опубликована: Окт. 1, 2024

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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DFT insights into the electronic properties and gas sensing performance of C19X (X = C, N, and Si) nanocages for the detection of CO2, CO, N2, and H2 gases

Diamond and Related Materials, Год журнала: 2024, Номер 148, С. 111348 - 111348

Опубликована: Июнь 26, 2024

Язык: Английский

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Synthesis, Structural Determination, DFT Calculation and Biological Evaluation Supported by Molecular Docking Approach of Some New Complexes Incorporating (E)‐N'‐(3,5‐di‐Tert‐Butyl‐2‐Hydroxybenzylidene) Isonicotino Hydrazide Ligand

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

Опубликована: Сен. 29, 2024

ABSTRACT The synthesis and structural analysis of complexes derived from (E)‐N′‐(3,5‐di‐ tert ‐butyl‐2‐hydroxybenzylidene) isonicotino hydrazide ( ITB ligand) were examined using multiple analytical techniques. These techniques included TGA, decomposition point determination, elemental (CHN), spectroscopic (IR, NMR, mass spectrometry) analysis, magnetic susceptibility, conductivity, as well UV–Vis spectrum along with theoretical studies. Molar conductance values indicated that the Cd (II), Co Cu Ni Zn (II) are non‐electrolytes in fresh DMSO solutions, ranging 8.5 to 14.35 Ω −1 cm 2 mol . IR spectra suggested which ligand coordinates through metal ions a tridentate fashion, utilizing (N & O) donor sites (CN CO CO) groups hydroxybenzylidene moiety. Analytical data solution complexation, job's method 1:1 (metal:ligand) molar ratio. stability order was determined ITBCo > ITBCu ITBNi ITBZn ITBCd, consistent constant (K f ) values. pH profile studied exhibit upon wide scale, typically between (pH = 4:10). Magnetic electronic spectral analyses helped deduce coordination abilities geometric structures complexes. In vitro (antimicrobial anticancer) performances tested versus various (microbial strains cancer cell lines), revealing higher activity chelates assessed free ligand. antioxidant potential also DPPH assay. Finally, molecular docking performed toward estimate binding efficiency protein receptors compounds, results aligning biological investigations.

Язык: Английский

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Hydrazone-flavonol based oxidovanadium(V) complexes: Synthesis, characterization and antihyperglycemic activity of chloro derivative in vivo

Journal of Inorganic Biochemistry, Год журнала: 2024, Номер 258, С. 112637 - 112637

Опубликована: Июнь 6, 2024

Язык: Английский

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Synthesis, characterization, in silico and in vitro assessment of cocrystal 2-aminopyridine nicotinamide as a new agent for breast cancer therapy

Journal of Molecular Structure, Год журнала: 2024, Номер 1322, С. 140315 - 140315

Опубликована: Окт. 9, 2024

Язык: Английский

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Novel Mononuclear Cu(II), Ni(II), and Co(II) Complexes of Coumarinyl‐Pyrazolyl‐Thiazole Thiosemicarbazone: Synthesis, Characterization, and Biological Evaluation

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

Опубликована: Дек. 15, 2024

ABSTRACT Cu(II), Ni(II), and Co(II) acetates reacted with a thiosemicarbazone ligand (CPPTSC; HL) to produce novel solid complexes the general formula [M(L)(H 2 O) m ]· n H O, = or nil, 1 M Co(II). Several analytical spectroscopic techniques have been efficiently used characterize synthesized chelates. The investigated CPPTSC functions as monoanionic tridentate in all Measurements of molar conductivity showed that chelates behaved non‐electrolytic manner. In contrast nickel‐CPPTSC cobalt‐CPPTSC complexes, which tetrahedral geometries, copper‐CPPTSC complex distorted octahedral geometry. thermal decomposition behaviors were examined using TG. To assess molecular structural characteristics its density functional theory (DFT) was applied at B3LYP/6‐311G(d,p) LanL2dz levels. antiproliferative properties against two human cancer cell lines, HepG‐2 (hepatic) MCF‐7 (breast), evaluated. Cu‐CPPTSC Ni‐CPPTSC displayed superior IC 50 values compared doxorubicin, suggesting potentially improved therapeutic index. bioactive markedly increased late apoptosis studied tumor cells. great cycle arrest G2 phase moderate S phase. discovered then subjected docking experiment good interactions CDK‐2 receptor.

Язык: Английский

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