A piperazine- modified Schiff base sensor for highly selective detection of Zr (IV) ions: unveiling its antioxidant potential and regulatory effects on Zea mays growth

International Journal of Biological Macromolecules, Journal Year: 2024, Volume and Issue: 261, P. 129689 - 129689

Published: Jan. 23, 2024

Language: Английский

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Mixed ligand 4‑hydroxy acetanilide-febuxostat complexes of Co(II),- Ni(II), Cu(II) and Zr(IV): Synthesis, structural characterization, DFT calculations, antibacterial, antioxidant and molecular docking studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1308, P. 138115 - 138115

Published: March 21, 2024

Language: Английский

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Synthesis, spectral analysis, XRD, molecular docking simulation of dithranol and glycine mixed ligand complexes and their potential role in suppressing breast cancer cells via down‐regulating the expression of protein metalloproteinase‐9

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

Published: July 29, 2024

Five novel complexes of nickel (II)( 1 ), zinc 2 zirconium (IV)( 3 lanthanum (III)( 4 thorium 5 with the dithranol ( Dithr ) ligand and glycine Gly were synthesized characterized. Their structures investigated using elemental analysis, molar conductance (Λ), magnetic studies μ eff spectroscopic methods (FT‐IR, UV–Vis., H NMR, XRD), mass spectrometry, TG/DTG DTA. Findings revealed that was chelated via two hydroxyl oxygen atoms carbonyl group while, through carboxylic nitrogen atom. All appeared ratio 1:1:1 M : electrolytes 1:1 for complexes, 1:2 complex, 1:3 complex according to analysis conductivity data. metal‐chelates, except Th (IV)‐complex, confirmed have lattice water molecules based on their thermal behavior. Average crystalline size all compounds calculated XRD found in range 35.50–55.57 nm, indicating existed as nanocrystalline structure, (IV) complex. Then, we studied cytotoxic effects our synthetic drugs survival an aggressive‐breast‐cancer‐histotype“66cl‐4.” Given its involvement cancer‐metastasis, matrix‐metalloproteinase‐(MMP)‐9 protein expression evaluated western‐blotting‐assays. Th(IV)‐complex emerged most effective option inhibiting cancer‐cells‐proliferation (IC 50 9.39 μM), suppressed MMP‐9 levels by 86%, at 25 μM dose, drug‐binding‐affinity interpreted molecular modeling.

Language: Английский

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Urease inhibition and molecular docking studies on transition metal complexes of ligands derived from barbituric and thiobarbituric acids

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

Published: April 18, 2024

In this paper, we have examined eight new first‐row transition metal complexes ( 1 – 8 ). Mutli‐donor ligands based on barbituric and thiobarbituric acids were used in complexation reactions. The synthesized analyzed using FT‐IR UV–vis spectroscopy, elemental (CHN) analysis, single‐crystal X‐ray diffraction analysis. These exhibited significant urease enzyme inhibition with IC 50 values the range of 13.73 ± 1.08–43.21 1.50 μM. We observed excellent binding orientation these active site Urease. molecular docking results correlate well vitro observations.

Language: Английский

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Bacillus proteolyticus UPMC1508: A novel bacterial strain capable of biologically synthesize iron oxide nanoparticles

Biologia, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 11, 2025

Language: Английский

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Structural Characterization, XRD, DFT Calculations, Docking, Antimicrobial, Anticancer Applications, and Electrochemical Performance Studies of Some New Schiff Base Transition Metal Complexes

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(4)

Published: March 4, 2025

ABSTRACT The condensation of 3‐amino‐1H‐1,2,4‐triazole with 2‐benzoyl benzoic acid produced a novel Schiff base ligand (H 2 L). structure synthesized H L and its metal complexes [Co(II), Ni(II), Cu(II), Zr(IV)] were characterized by mass spectrometry, FT‐IR, 1 NMR, XRD, UV‐vis, ESR, TG‐DTG analyses also, supported computational approaches. FT‐IR spectral data showed that acts in tridentate mode through azomethine nitrogen, the nitrogen triazole, carboxylate group oxygen. XRD results indicated compounds polycrystalline monoclinic systems for L, Co(II), Cu(II) but orthorhombic Zr(IV) Ni(II) complexes. Coats–Redfern Horowitz–Metzger equations utilized. optical characteristics evaluated. From DFT, Δ E values our varied from 0.033 eV more reactive Co(II) complex to 0.109 less Zr(IV)complex compared (0.113 eV). Also, σ values, considered soft L. band gap ( g ) those DFT found be equivalent. metallic assessed their antibacterial activity as well antifungal activity. exhibited significant antimicrobial efficacy. evaluated cytotoxic against ATB‐37 colon cancer cell line. Notably, effects than other compounds. subjected molecular docking into TRK (PDB: 1t46), DHFR 2W9H), PaaABC 4IIT), NatB 5K04) predict or help interpretation cytotoxicity potential. electrochemical behavior complex–modified electrodes was cyclic voltammetry (CV), galvanostatic charge–discharge (GCD), impedance spectroscopy (EIS) measurements, all performed 6‐M KOH electrolyte. have much higher capacitance modified electrodes.

Language: Английский

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Piroxicam analogue metal complexes: Synthesis, crystal structures, molecular modeling and biological studies

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(7)

Published: May 8, 2024

In recent decades, metal‐based drugs have gained considerable attention all over the world because of their enhanced therapeutic potential. The piroxicam analogue, that is, 2‐Benzyl‐4‐hydroxy‐1,1‐dioxo‐1,2‐dihydro‐1 λ 6 ‐benzo [ e ][1,2] thiazine‐3‐carboxylic acid pyridin‐2‐yl amide 1 was synthesized and coupled with Mn (II), Co Ni Cu (II) Zn metal ions to isolate complexes 2–6 . N,O ‐bidentate chelator coordinated center via pyridyl nitrogen oxygen atoms by forming six‐membered ring system. Several analytical techniques like UV–Vis, FT‐IR, H NMR, magnetic susceptibility, elemental analysis were performed confirm syntheses octahedral complexes. conductance measurement employed determine non‐electrolytic nature molecular structures manganese 2 , cobalt 3, zinc confirmed single beam X‐ray crystallography revealing monoclinic crystal system P21/c space group. crystallographic data utilized carry out DFT studies, which found in line experimental data. antioxidant (DPPH, FRAP) antibacterial activities potential these compounds. These studies indicated understudied compounds as agents they may be used drug candidates future. in‐silico also aligned in‐vitro targeted

Language: Английский

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Preparation, physicochemical, anticancer, and theoretical studies of mono‐ and bi‐nuclear Ni(II), Co(II), and Cd(II) complexes containing chromone moiety

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(9)

Published: July 25, 2024

Reactions of a chromone‐based hydrazone (SalHFC; HL) with Ni(II), Co(II), and Cd(II) ions yielded new solid chelates the general formula [M(L)X].nZ, M = Co(II) Cd(II), X NO 3 − or OAc , n 0.5–2, Z H 2 O EtOH for complexes 1 4 6 7 8 [M (L)(OAc) X].0.5EtOH.nH O, Ni(II) EtOH, zero 5 . The synthesized have been successfully characterized by means different analytical spectroscopic tools. SalHFC performs as monoanionic tridentate in all except chelate (monoanionic tetradentate). Molar conductivity measurements demonstrated non‐electrolytic manner chelates. Nickel(II) cobalt(II)‐SalHFC displayed tetrahedral geometries whereas cadmium(II) ( 8) were octahedral. TG was employed to inspect thermal degradation patterns SalHFC‐complexes, Coats‐Redfern equations estimate kinetic parameters steps. Density functional theory (DFT) level implementation Gaussian 09 program at B3LYP/6‐311G(d,p) efficaciously used predict molecular structural properties its theoretical data experimental findings then integrated. anticancer action against HepG2 cell line results verified docking studies.

Language: Английский

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Synthesis, structural characterization, and in vitro biological activity studies of ternary metal complexes of 1,10‐phenanthroline and the anti‐inflammatory bromhexine drug

Applied Organometallic Chemistry, Journal Year: 2023, Volume and Issue: 37(10)

Published: Aug. 9, 2023

The medication bromhexine (BHX) is well‐known for its unique properties and therapeutic advantages, with prospective uses in the prevention treatment of cancer growth bacterial infections. current research describes synthesis a series mixed ligand complexes Cr(III), Fe(III), Ni(II), Mn(II), Cu(II), Co(II), Zn(II), Cd(II) produced from BHX (1ry ligand) 1,10‐phenanthroline (Phen; 2ry distinguished by spectral. two ligands' potential coordination metal ions has been suggested view chemical analysis spectral ( 1 H‐nuclear magnetic resonance, ultraviolet–visible, mass spectrometry) thermal studies. Phen are neutrally bidentately coupled to ions, according infrared study. general formula [M(BHX)(Phen)(H 2 O) n .Cl m ] was using molar conductivity, elemental analyses, information that were produced. Where M = Fe(III) (n y 2, 0, x 3), Co(II) Ni(II) 6), 0) an octahedral geometry proposed. Thermal analyses revealed lost anionic part organic ligands continual changes after first losing water molecules hydration. Compared their parent ligand, demonstrated promising microbiological activities against variety species, including Gram‐positive bacteria Bacillus subtilis Staphylococcus aureus ) Gram‐negative Escherichia coli Pseudomonas aeruginosa ). According results, more efficient than ligands. moderately inhibit development MCF‐7 antibreast cell line. chemistry linking energy, H‐bond, hydrophobic interactions Cu(II) complex molecular docking investigations crystal structure S. nucleoside (PDB: 3Q8U) human prostate‐specific antigen 3QUM).

Language: Английский

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Assessing the antimicrobial and cytotoxic activities of VO(IV), Cr(III), Cu(II)-metformin-schiff-base's complexes enhanced by gold nanoparticles

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138559 - 138559

Published: May 8, 2024

Language: Английский

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