Structural studies and physicochemical properties of indium(III) complexes with 2-formyl-8-hydroxyquinoline-derived hydrazones DOI

Alexandre B. de Carvalho,

Bruna V. Paes,

Ana P. A. Oliveira

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140557 - 140557

Published: Oct. 31, 2024

Language: Английский

Synthesis and theoretical investigation of a new Hg2+ chemosensor based nanomagnetic particle (Fe3O4@SiO2@Pr‑NCIM) DOI
Nasrin Dehghani, Ghodsi Mohammadi Ziarani, Mehran Feizi‐Dehnayebi

et al.

Materials Research Bulletin, Journal Year: 2024, Volume and Issue: 183, P. 113200 - 113200

Published: Nov. 15, 2024

Language: Английский

Citations

21
Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study DOI Creative Commons
Velid Ünsal, Reşit Yıldız, Aziz Korkmaz

et al.

BMC Chemistry, Journal Year: 2025, Volume and Issue: 19(1)

Published: Jan. 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.

Language: Английский

Citations

3
Advances in Coordination Chemistry of Schiff Base Complexes: A Journey from Nanoarchitectonic Design to Biomedical Applications DOI
Ahmad Abd‐El‐Aziz,

Zexuan Li,

Xinyue Zhang

et al.

Topics in Current Chemistry, Journal Year: 2025, Volume and Issue: 383(1)

Published: Feb. 3, 2025

Language: Английский

Citations

2
Synthesis and DFT Calculation of Hg2+ Fluorescence Chemosensor Based on a New Hybrid Organic–Inorganic Nanoporous Material of SBA‐Pr‐Is‐Hy DOI
Zahra Panahande, Ghodsi Mohammadi Ziarani, Mehran Feizi‐Dehnayebi

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 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 .

Language: Английский

Citations

16
Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Studies of Dimeric and Polymeric Cadmium Complexes DOI

Aliyeva Qudrat Meshedi,

Munshiyeva Mina Kazim,

Muhammad Ashfaq

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140516 - 140516

Published: Oct. 1, 2024

Language: Английский

Citations

12
Green corrosion inhibitors for nickel in acidic media utilizing novel imine ligand and its Zn (II) metal chelate supported by DFT calculation DOI

Hoda Abd El-Shafy Shilkamy,

Rafat M. El‐Khatib, Mehran Feizi‐Dehnayebi

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 416, P. 126468 - 126468

Published: Nov. 17, 2024

Language: Английский

Citations

10
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 DOI
Eida S. Al‐Farraj, Hamza A. Qasem, Mohamed Reda Aouad

et al.

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

Citations

7
Synthesis, characterization, in silico and in vitro assessment of cocrystal 2-aminopyridine nicotinamide as a new agent for breast cancer therapy DOI

Azar Zochedh,

Karunya Reni,

S. Athimoolam

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140315 - 140315

Published: Oct. 9, 2024

Language: Английский

Citations

6
Investigating the Role of Natural Flavonoids in VEGFR Inhibition: Molecular Modelling and Biological Activity in A549 Lung Cancer Cells DOI
Niyati Patel, Mansi Patel, Alkesh Patel

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140392 - 140392

Published: Oct. 1, 2024

Language: Английский

Citations

4
Synthesis, structure, Hirshfeld surface analysis, and phosphoester hydrolysis of mononuclear metal(II) chloride complexes with piperidine-based ligand DOI

Koyal Pattanaik,

Shahulhameed Sabiah

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141542 - 141542

Published: Jan. 1, 2025

Language: Английский

Citations

0