Fumed-Si-Pr-Ald-Barb as a Fluorescent Chemosensor for the Hg2+ Detection and Cr2O72− Ions: A Combined Experimental and Computational Perspective

Molecules, Год журнала: 2024, Номер 29(20), С. 4825 - 4825

Опубликована: Окт. 11, 2024

The surface of fumed silica nanoparticles was modified by pyridine carbaldehyde and barbituric acid to provide fumed-Si-Pr-Ald-Barb. structure identified investigated through diverse techniques, such as FT-IR, EDX, Mapping, BET, XRD, SEM, TGA. This nanocomposite used detect different cations anions in a mixture H

Язык: Английский

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Synthesis and theoretical investigation of a new Hg2+ chemosensor based nanomagnetic particle (Fe3O4@SiO2@Pr‑NCIM)

Materials Research Bulletin, Год журнала: 2024, Номер 183, С. 113200 - 113200

Опубликована: Ноя. 15, 2024

Язык: Английский

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Comprehensive Evaluation of Purine Analogues: Cytotoxic and Antioxidant Activities, Enzyme Inhibition, DFT Insights, and Molecular Docking Analysis

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140798 - 140798

Опубликована: Ноя. 1, 2024

Язык: Английский

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Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study

BMC Chemistry, Год журнала: 2025, Номер 19(1)

Опубликована: Янв. 3, 2025

This study investigates the phenolic compounds (PC), volatile (VC), and fatty acids (FA) of extra virgin olive oil (EVOO) derived from Turkish variety "Sarı Ulak", along with ADMET, DFT, molecular docking, gene network analyses significant molecules identified within EVOO. Chromatographic methods (GC-FID, HPLC) were employed to characterize FA, PC, VC profiles, while quality parameters, antioxidant activities (TAC, ABTS, DPPH) assessed via spectrophotometry. The analysis revealed a complex composition 40 compounds, estragole, 7-hydroxyheptene-1, 3-methoxycinnamaldehyde as primary components. Hydroxytyrosol, tyrosol, oleuropein, apigenin, ferulic acid, vanillic acid emerged main constituents, hydroxytyrosol apigenin exhibiting high bioavailability. Molecular docking highlighted oleuropein pinoresinol strong binding affinities, though only hydroxytyrosol, fully met Lipinski other drug-likeness criteria. DFT showed that have notable dipole moments, reflecting polar asymmetrical structures. KEGG enrichment further linked key like pathways related lipid metabolism atherosclerosis, underscoring their potential bioactivity relevance in health-related applications.

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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Synthesis and DFT Calculation of Hg²⁺ Fluorescence Chemosensor Based on a New Hybrid Organic–Inorganic Nanoporous Material of SBA‐Pr‐Is‐Hy

Applied Organometallic Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Окт. 16, 2024

ABSTRACT In this study, a new hybrid organic–inorganic nanoporous material of SBA‐Pr‐Is‐Hy was synthesized by modification SBA‐15 with (3‐chloropropyl)triethoxysilane to get SBA‐Pr‐Cl, which reacted isatin hydrazone obtain SBA‐Pr‐Is‐Hy. This compound characterized different FT‐IR, TGA, SEM, EDX, XRD, and BET techniques. Fluorescence spectroscopy studied. According the results, it can detect Hg 2+ ion detection limit 3.5 × 10 −7 M among other metal cations. is toxic dangerous; very important identify simple efficient methods. DFT calculations, including molecular electrostatic potential (MEP) surface, geometry optimization, HOMO–LUMO analysis, quantum chemical descriptors, were investigated utilizing B3LYP/6‐311G(d,p)/LANL2DZ method. The calculation verifies experimental mechanism interaction between ligand .

Язык: 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, Год журнала: 2024, Номер 25(17), С. 9170 - 9170

Опубликована: Авг. 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.

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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