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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Structural, Solvatochromic, NLO, and Molecular Docking Studies of Positional Isomers of Chlorobenzaldehyde Phenylhydrazone: An Experimental and Computational Investigation

Journal of Molecular Structure, Год журнала: 2025, Номер 1329, С. 141425 - 141425

Опубликована: Янв. 12, 2025

Язык: Английский

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Design, Preparation, Characterization, Density Functional Theory, and HOMO‐LUMO Perspective of Fe₃O₄@SiO₂‐Pr‐NH‐IC as a New Nanomagnetic Chemosensor

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(2)

Опубликована: Янв. 12, 2025

ABSTRACT In this research, the Fe 3 O 4 @SiO 2 ‐Pr‐NH‐IC magnetic nanoparticles (MNPs) were synthesized based on nanoparticles. Initially, was coated with tetraethylorthosilicate (TEOS) to produce , which functionalized by reaction 3‐aminopropyl three‐methoxy silane (APTMS) yield ‐Pr‐NH followed treatment indole‐3‐carbaldehyde (IC) obtain as target hybrid organic and inorganic material. The analyzed using photoluminescence spectroscopy. It shown that compound can selectively detect Al 3+ ions in aqueous media among various cations, a limit of detection (LOD) 2.47 × 10 −6 M. Comprehensive DFT calculations carried out utilizing B3LYP functional conjunction 6‐311g (d,p) LANL2DZ basis sets analyze ground state system. To elucidate interaction mechanism, MEP map generated, full geometry optimization performed. Additionally, electronic properties chemical reactivity examined through HOMO‐LUMO analysis at same computational level. findings revealed incorporation ion significantly enhances Pr‐NH‐IC + complex comparison free structure. These suggest has significant potential for development advanced sensor systems selective environments. Future research could focus modification nanostructure enhance its sensitivity selectivity toward other environmentally biologically relevant metal ions. integration material into portable sensing devices or real‐time system pave way practical applications environmental monitoring water quality assessment.

Язык: Английский

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A highly substituted isoquinolinethione: Synthesis, crystal structure, DFT analysis and molecular docking studies against a series of the SARS-CoV-2 proteins

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141527 - 141527

Опубликована: Янв. 1, 2025

Язык: Английский

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Fosamprenavir and Tirofiban to combat COPD and cancer: A drug repurposing strategy integrating virtual screening, MD simulation, and DFT studies

Journal of Molecular Graphics and Modelling, Год журнала: 2025, Номер 136, С. 108967 - 108967

Опубликована: Фев. 1, 2025

Язык: Английский

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Supramolecular assembly of methylthiazole derivative with β-cyclodextrin for the improvement of anti-inflammation performances: Structural insights from NBO approach

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142058 - 142058

Опубликована: Март 1, 2025

Язык: Английский

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Molecular Interaction Profiling and Binding Dynamics of Cinnamomum zeylanicum Phytochemicals with Human Pancreatic Amylase

Journal of Molecular Graphics and Modelling, Год журнала: 2025, Номер 136, С. 108938 - 108938

Опубликована: Янв. 1, 2025

Язык: Английский

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Bischalcone derivatives with fluorine and methoxy functional groups: Synthesis, molecular docking, and biological evaluation as potential anticancer agents

Journal of Molecular Structure, Год журнала: 2025, Номер 1329, С. 141468 - 141468

Опубликована: Янв. 15, 2025

Язык: Английский

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New isoindoline-1,3-dione derivatives as human acetylcholinesterase enzyme inhibitor: Single crystal structures, DFT calculations and molecular docking studies

Journal of Molecular Structure, Год журнала: 2025, Номер 1331, С. 141525 - 141525

Опубликована: Янв. 24, 2025

Язык: Английский

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QSAR, Antimicrobial, and Antiproliferative Study of (R/S)-2-Thioxo-3,4-dihydropyrimidine-5-carboxanilides

ACS Omega, Год журнала: 2025, Номер 10(7), С. 7013 - 7026

Опубликована: Фев. 10, 2025

Owing to the significant contribution of three-dimensional (3D) field-based QSAR toward hit optimization and accurately predicting activities small molecules, herein, 3D-QSAR, in vitro antimicrobial, molecular docking, pharmacophore modeling studies all isolated (R/S)-2-thioxo-DHPM-5-carboxanilides exhibiting antimicrobial activity were carried out. The screening process was performed using 46 compounds, best-scoring model with top statistical values considered for bacterial fungal targets Bacillus subtilis Candida albicans. As a result 3D-QSAR analysis, compound 4v-(S)- 4v-(R)-isomers found be more potent compared standard drugs tetracycline fluconazole, respectively. Furthermore, enantiomerically pure isomers 4q, 4d′, 4n, 4f′, 4v, 4q′, 4c, 4p′ than fluconazole inhibit growth against B. subtilis, Salinivibrio proteolyticus, C. albicans, Aspergillus niger, Molecular docking analysis shows that glide score −10.261 kcal/mol, 4v-(R)-isomer target albicans may 14-α demethylase fluconazole. compounds' antiproliferative results showed 4o′ exhibited GI50 between 8.8 34 μM six solid tumor cell lines. Following greater potential HeLa line, its kinetics study live imaging These outcomes highlight acceptance safety as well compounds effective antifungal agents.

Язык: Английский

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