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, Journal Year: 2024, Volume and Issue: 39(1)

Published: Sept. 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.

Language: Английский

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Novel Fe (III), Cu (II), and Zn (II) Chelates of Organoselenium‐Based Schiff Base: Design, Synthesis, Characterization, DFT, Anticancer, Antimicrobial, and Antioxidant Investigations

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 39(1)

Published: Oct. 10, 2024

ABSTRACT Novel three metal complexes were synthesized starting from the selenated Schiff base 2‐(((4‐(benzylselanyl)phenyl)imino)methyl)‐5‐nitrophenol ( BnSeOH ) ligand. Elements, spectral data, magnetic moment, molar conductance, and thermal gravimetric investigations used to confirm their structures, as well X‐ray diffraction, IR, NMR, MS spectroscopic techniques. Octahedral geometry was proposed for Fe (III), Cu (II), Zn (II) complexes. The anticancer antimicrobial activities assessed against various mammalian cells pathogenic strains. Within this context, (III) complex ligand most cytotoxic, toxicity more pronounced in case of HepG2 cells. Likewise, showed good activity Candida Albicans , Bacillus subtilis Pseudomonas aeruginosa pathogens. Furthermore, antioxidant properties also estimated using DPPH SOD bioassays. Computational analysis revealed exhibits lower reactivity relative its based on ΔE gap η values representing energy hardness. parameters examined study provide valuable insight into bonding, electronic properties, reactivity, polarity compounds under investigation. pharmacological computational findings point promising

Language: Английский

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Cobalt(III)–porphyrin Complex as an Efficient and Recyclable Homogeneous Catalyst for the Synthesis of Tetrahydro-2-oxa-4-thia-diazapentalen-5-one Derivatives in Aqueous Medium

Current Organic Chemistry, Journal Year: 2024, Volume and Issue: 28(6), P. 463 - 471

Published: March 1, 2024

Abstract: In this study, we successfully synthesized the CoPHrn complex as an efficient and recyclable catalyst for one-pot, three-component reaction of aromatic aldehydes, 2,4-thiazolidenedione, hydroxylamine hydrochloride, leading to synthesis tetrahydro- 2-oxa-4-thia-diazapentalen-5-one derivatives under environmentally friendly conditions. The structures newly formed compounds were determined through elemental spectral analyses. This methodology offers significant advantages, including its ecofriendliness, cost-effectiveness, operational simplicity, extensive reusability, applicability, well easy recovery using straightforward methods. Additionally, a series tetrahydro-2-oxa-4-thia-diazapentalen-5-one synthesized. Notably, novel procedure demonstrates remarkable benefits in terms safety, stability, mild conditions, short times, excellent yields, high purity, all achieved without use hazardous solvents.

Language: Английский

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Zn[L-proline]2 as an Efficient Catalyst for the Synthesis of Dihydro Pyrano Thiazole Derivatives via Cycloaddition Reaction in Aqueous Medium

Current Organic Chemistry, Journal Year: 2024, Volume and Issue: 28(9), P. 700 - 707

Published: April 16, 2024

Abstract: In the current study, a zinc-linked amino acid complex was successfully synthesized as an efficient and recoverable catalyst for synthesis of dihydro pyrano thiazole derivatives via reaction aromatic aldehyde with malononitrile rhodanine in one-pot, three-component under green conditions. The structures new compounds were elucidated by elemental spectral analyses. Environmental friendliness, low cost, operational simplicity, extensive reusability applicability, easy recovery using simple methods are critical features this methodology. Moreover, series synthesized. This procedure has presented remarkable advantages terms safety, stability, mild conditions, short time, excellent yields, high purity without any hazardous solvents.

Language: 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, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 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.

Language: Английский

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New Development of Triaminepyrimidine Derived Tridentate Schiff's Base Ligand and Its Mn (II), Co (II), Ni (II), Cu (II) Complexes: Synthesis, Spectral, Molecular Docking, DFT, In Silico ADMET and Biological Screening

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

Published: March 3, 2025

ABSTRACT In this study, N2,N4‐Bis[4‐(dimethylamino)benzylidene]pyrimidine‐2,4,6‐triamine ligand (DBPT) derived from 4‐(dimethylamino)benzaldehyde, and 2,4,6‐triaminepyrimidine. Mn (II) (M1), Co (M2), Ni (M3), (M4) complexes of DBPT were also prepared together. Different analytical spectroscopic methods including molar conductance, melting point determination, magnetic moment measurement, FT‐IR, 1 H NMR, mass, EPR, UV–Visible analyses employed to characterize all synthesized compounds. Synthesized their tested against various microorganisms, B.subtilis, S.typhi bacterial, A.flavus, M.phaseolina fungal strains determine potential as antimicrobial agents, using the well‐diffusion method. Gentamycin Amphotericin B used reference drugs. The compounds evaluated for antioxidant properties DPPH assay ascorbic acid a standard drug. Molecular docking was carried out iGEMDOCK software. Theoretical calculations density function theory (DFT) at LANL2DZ level performed Gaussian 09 Furthermore, Lipinski guideline ADMET characteristics assessed SwissADME, ProTox‐II, PASS, Molinspiration online Cu complex exhibited superior biological efficacy based on both in vitro computer‐based theoretical investigations.

Language: Английский

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Co (II), Ni (II), and Cu (II) ternary complexes with 2,6‐pyridinedicarboxylic acid: Thermal decomposition, DNA interaction, and biological activity studies

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(5)

Published: March 14, 2024

Three novel ternary complexes [M II (PDA)(o‐phen)(H 2 O)] (M = Co , Ni and Cu ) were synthesized using 2,6‐pyridinedicarboxylicacid as a primary ligand 1,10‐phenanthroline(o‐phen) the auxiliary analyzed by FT‐IR, mass, UV–Vis, thermogravimetry analysis, conductivity measurement data. Based on electronic spectral measurements, all three of metal found to have octahedral stereochemistry. The way interact with ct‐DNA was studied various methods including absorption spectroscopy, fluorescence viscosity measurements. UV–Vis technique has been used explore binding characteristics M (II) ct‐DNA. bind DNA via groove mode binding, according salt‐dependent spectrophotometric titration experiment. Furthermore, gel electrophoresis is examine how interacted pBR322 DNA. outcomes showed that these compounds can function efficient cleaving agents. Studies complexes' in vitro antibacterial activity demonstrated their importance good antimicrobial at distinct concentrations (50, 75, 100 g/mL).

Language: Английский

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Fe (III)–porphyrin complex as an efficient and recyclable homogeneous catalyst for the synthesis of pyrano thiazole 6-carbonitrile derivatives in aqueous medium

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 165, P. 112494 - 112494

Published: May 11, 2024

Language: Английский

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Novel Flurbiprofen Derivatives as Antioxidant and Anti-Inflammatory Agents: Synthesis, In Silico, and In Vitro Biological Evaluation

Molecules, Journal Year: 2024, Volume and Issue: 29(2), P. 385 - 385

Published: Jan. 12, 2024

In this study, we present the synthesis of five novel compounds by combining flurbiprofen with various substituted 2-phenethylamines. The synthesized derivatives underwent comprehensive characterization using techniques such as

Language: Английский

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In the pursuit of novel therapeutic agents: synthesis, anticancer evaluation, and physicochemical insights of novel pyrimidine-based 2-aminobenzothiazole derivatives

RSC Advances, Journal Year: 2024, Volume and Issue: 14(23), P. 16332 - 16348

Published: Jan. 1, 2024

Cancer remains a worldwide healthcare undertaking, demanding continual innovation in anticancer drug development due to frequent resistance and adverse effects associated with existing therapies. The benzothiazole compounds, particularly 2-aminobenzothiazole derivatives, have attracted interest for their versatility generating novel agents. This study explores the synthesis, evaluation of new pyrimidine-based derivatives. A range synthetic methods been developed based on reaction 2-benzothaizolyl guanidine various reagents such as α,β-unsaturated carbonyl, 2-cyano-three-(dimethylamino)-

Language: Английский

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