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, Journal Year: 2024, Volume and Issue: 38(8)

Published: June 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.

Language: 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, Journal Year: 2024, Volume and Issue: 38(11)

Published: July 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.

Language: Английский

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Spectral Characteristics, In Silico Perspectives, Density Functional Theory (DFT), and Therapeutic Potential of Green-Extracted Phycocyanin from Spirulina

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(17), P. 9170 - 9170

Published: Aug. 23, 2024

Phycocyanin (PC) is a naturally occurring green pigment in Spirulina. It was extracted by ultrasonic extraction using technology, and its structure studied IR- NMR-spectroscopy. Spectral data confirmed the PC structure. This study also involves an silico assessment of diverse applications PC. Utilizing QSAR, PreADME/T, SwissADME, Pro-Tox, this explores safety profile, pharmacokinetics, potential targets QSAR analysis reveals favorable with parent most metabolites showing no binding to DNA or proteins. PreADME/T indicates low skin permeability, excellent intestinal absorption, medium supporting oral administration. Distribution suggests moderate plasma protein cautious blood-brain barrier guiding formulation strategies. Metabolism assessments highlight interactions key cytochrome P450 enzymes, influencing drug interactions. Target prediction unveils targets, suggesting therapeutic effects, including cardiovascular benefits, anti-inflammatory activities, neuroprotection, immune modulation. Based on analysis, holds promise for various due safety, bioavailability, benefits. Experimental validation crucial elucidate precise molecular mechanisms, ensuring safe effective utilization dietary contexts. DFT calculations, geometry optimization, MEP HOMO-LUMO energy surface, quantum reactivity parameters compound, were obtained B3LYP/6-311G(d,p) level. integrated approach contributes comprehensive understanding PC's pharmacological profile informs future research directions.

Language: Английский

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Tailored coordination chemistry: A novel Zn(II)-fluorescent coordination material for highly selective and sensitive detection of Hg2+ ions in aqueous environments

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 405, P. 125019 - 125019

Published: May 16, 2024

Language: Английский

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Advancing Drug Delivery and Antimicrobial Activity: Development and Molecular Docking Analysis of Quercetin-Loaded pHEMA Cryogel Membranes

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1319, P. 139271 - 139271

Published: July 20, 2024

Language: Английский

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A comparative study for the efficiency of Pd (II) and Fe (III) complexes as efficient catalysts for synthesis of dihydro‐7H‐5‐thia‐hexaaza‐s‐indacen‐6‐one derivatives supported with DFT approach

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

Published: Aug. 4, 2024

Two novel complexes were synthesized by the reaction of benzothiazol‐pyrimidin‐2‐ylidene ligand (BTP) with Pd (II) and Fe (III) ions. A variety various spectral analytical methods (infrared, 1 H/NMR, 13 C/NMR, electronic spectra, CHN analyses, mass thermogravimetric analysis, magnetic susceptibility) used to characterize investigated BTP its complexes. Correlation experimental results density functional theory calculation proves that geometry BTP‐Fe complex is octahedral, whereas BTP‐Pd square planner. The catalytic effectiveness tested for three‐component condensation process under moderate environmentally friendly conditions. Moreover, effects different Lewis acid, basic, ionic liquid catalysts, as well solvent catalyst dose on investigated. Both catalysts demonstrated strong capability in carefully regulated ideal circumstances. Heterogeneous exhibited superior performance compared homogeneous BTP‐Fe. All products obtained high TOF (turnover frequency) numbers presence these which indicate efficiency synthesis dihydro‐7H‐5‐thia‐hexaaza‐s‐indacen‐6‐one derivatives. two catalysts' recycling reusability reactions also could be reused up seven times efficiency, but (BTP‐Fe) only recycled four times. Furthermore, mechanism was suggested supported DFT calculation. simplicity, safety, stability, use commercially available quick times, excellent yields make it promising future industrial use.

Language: Английский

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Sustainable synthesis of benzimidazole-based Schiff base using reusable CaAl ₂ O ₄ nanophosphors catalyst: Insights into metal(II) complexes and DNA interactions

Nucleosides Nucleotides & Nucleic Acids, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 23

Published: Jan. 19, 2025

This article presents a new and facile method for the synthesis of Schiff base compounds with benzimidazole group using low-cost reusable calcium aluminate nanophosphorus catalyst (CaAl2O4). approach avoids harmful solvents reactants, supporting more environmentally friendly process. The maintained its activity heterogeneity over four cycles minimal loss efficiency. process was straightforward eliminated need column chromatography. ligand (HL=(E)-N-((6-(thiophen-2-yl)pyridin-2-yl)methylene)-1H-benzo[d]imidazol-2-amine)) synthesized by reaction 6-(thiophen-2-yl)pyridine-2-carbaldehyde 1H-benzimidazole-2-amine. Subsequently, metal(II) complexes Co(II), Ni(II), Cu(II) were prepared this ligand. Structural analysis both metal carried out various physicochemical spectroscopic methods. Ni(II) Co(II) found to adopt an octahedral geometry, while complex exhibited square-planar structure. Binding studies calf thymus DNA (CT-DNA) at pH 7.2 performed UV-visible spectroscopy, viscosity measurements, thermal denaturation showed that intercalate into produced distinct binding pattern. Molecular docking simulations AutoDock Vina provided insights interaction these B-DNA dodecamer. Furthermore, photonuclease against pUC19 DNA. Agarose gel electrophoresis exhibit photoinduced nuclease activity, confirming their ability cleave upon exposure light.

Language: Английский

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Synthesis, structural, spectral, Anticancer activity, and density functional theory investigations of 2- [hydrazinylidene(phenyl)methyl]pyridine

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1316, P. 138832 - 138832

Published: June 2, 2024

Language: Английский

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Synthesis, crystal structure and Hirshfeld surface analysis of Mn(II) coordination compounds with ONO-donor ligands derived from ampyrone

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1314, P. 138803 - 138803

Published: May 30, 2024

Language: Английский

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Investigate the binding of pesticides with the TLR4 receptor protein found in mammals and zebrafish using molecular docking and molecular dynamics simulations

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 18, 2024

The widespread use of pesticides poses significant threats to both environmental and human health, primarily due their potential toxic effects. study investigated the cardiovascular toxicity selected pesticides, focusing on interactions with Toll-like receptor 4 (TLR4), an important part innate immune system. Using computational tools such as molecular docking, dynamics (MD) simulations, principal component analysis (PCA), density functional theory (DFT) calculations, ADME analysis, this identified C160 having lowest binding affinity (-8.2 kcal/mol), followed by C107 C165 (-8.0 kcal/mol). RMSD, RMSF, Rg, hydrogen bond metrics indicated formation stable complexes between specific TLR4. PCA revealed structural changes upon ligand binding, affecting stability flexibility, while DFT calculations provided information about stability, reactivity, polarity compounds. studies highlighted solubility, permeability, metabolic C107, C160, C165, suggesting for bioavailability impact toxicity. exhibit higher bioactivity scores, indicating favourable absorption, metabolism, distribution properties. also violated rule where weight is greater than 500 g/mol. Further, NCI post MD conformations confirmed ligands at pocket. shed light mechanisms pesticide-induced toxicity, aiding in development strategies mitigate harmful effects health.

Language: Английский

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