Fabrication, structural inspection, stability studies in solution and DFT calculations of some novel complexes drived from 4-(Benzothiazol-2-yliminomethyl)-phenol ligand: Pharmaceutical applications supported by molecular docking approach

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141284 - 141284

Published: Jan. 1, 2025

Language: 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, 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

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Functionalizing UiO-66-NH2 by 4-chloro-3-formylcoumarin, as an optical chemosensor of Al3+ and F− and its computational studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140947 - 140947

Published: Nov. 1, 2024

Language: Английский

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Exploring the Effect of Zr:B Ratio on the Stability and Reactivity of Activated ε-Caprolactone Complexes: A DFT, QTAIM and NCI Study

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: 136, P. 108960 - 108960

Published: Jan. 25, 2025

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

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1331, P. 141525 - 141525

Published: Jan. 24, 2025

Language: Английский

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Molecular Dynamics and DFT Structural, Spectroscopic, Electronic, and Biochemical Characterization of 2‐(1‐Methyl‐2‐Oxoindolin‐3‐Ylidene) Malononitrile Using Noncovalent Interaction Analysis

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(8)

Published: Feb. 1, 2025

Abstract DFT method was used for quantum computational investigations such as structure optimization IR spectrum, Raman and UV–vis spectroscopy. The gas phase employed molecular geometry wavenumber calculations, whereas the TD‐DFT calculation performed in gas, methanol, DMSO. PED evaluated using VEDA software. Hirshfeld surface analysis undertaken to explore interaction between molecules on crystal surface, confirming considerable contribution from O…H (10.6%), C…H/H…C (13.4%), C…C (16.2%), H…H (15.9%), N…H / H…N (38.4). MEP maps, Chemical reactivity, area assessment were also investigated. ELF utilized show electron delocalization inside molecule. Topological investigation of Mullikan distribution charge accomplished. We NBO evaluate transfer molecules. impact temperature thermodynamic parameters entropy, enthalpy, Gibbs free energy Theoretical bioactivity compound tested electrophilicity index. Binding interactions ligand proteins 8FH8, 8FH7, 8FH5, 4JIR, 4JIH explored docking techniques. characteristics identified based its drug‐like properties. To investigate biomolecular stability, we a dynamics simulation (MDS).

Language: Английский

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DFT and QTAIM Insights into Al- and Zn-Doped C20 Fullerenes for H2S Sensing: Asthma Biomarker and Environmental Pollutant

Chinese Journal of Physics, Journal Year: 2025, Volume and Issue: unknown

Published: March 1, 2025

Language: Английский

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Asymmetrical curcumin derivative: synthesis, structural exploration, Hirshfeld surface analysis, and computational study

Structural Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 24, 2025

Abstract Curcumin derivatives are bioactive compounds with a linear structure and an α,β-unsaturated β-diketone moiety. The chemical reaction of 3-hydroxy-4-methoxybenzaldehyde cinnamaldehyde in DMF the presence acetylacetone boric oxide mixture resulted synthesis curcumin derivative named as (1E,4Z,6E,8E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-9-phenylnona-1,4,6,8-tetraen-3-one ( HPTO ). compound was characterized by FT-IR, MS, 1H-, 13C-NMR. Moreover, crystal determined single XRD analysis, which displayed solvent molecule along main geometry stabilized intramolecular O–H···O bonding. adopted non-planar conformation dihedral angle between phenyl rings 35.1 (1)°. supramolecular assembly numerous intermolecular interactions that were explored Hirshfeld surface analysis. Interaction energy calculations carried out at B3LYP/6-31 g(d,p) electron density level to support experimental findings. Void analysis performed order predict response applied stress. studied using DFT method, employing 6-311 basis set, evaluate its electronic quantum properties. Frontier molecular orbitals states analyses revealed gap 3.08 eV. This finding indicates compound’s significant reactivity potential for notable biological activity. Molecular docking studies cancer treatment medication candidate. By multidisciplinary methodology, this research provides thorough understanding structural features, properties, prospective pharmaceutical applications, paving way development treatment.

Language: Английский

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Probing the biological activity of isatin derivatives against human lung cancer A549 cells: Cytotoxicity, CT-DNA/BSA binding, DFT/TD-DFT, topology, ADME-Tox, docking and dynamic simulations

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127475 - 127475

Published: April 1, 2025

Language: Английский

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