Synthesis, spectral characterizations, computational studies and biological investigation of 4-(4-(2-hydroxyethyl)phenylamino)-4-oxobutanoic acid and its trimethyltin(IV) complex

Journal of Molecular Structure, Год журнала: 2024, Номер 1315, С. 138851 - 138851

Опубликована: Июнь 3, 2024

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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Synthesis, characterization, and exploration of supramolecular assembly in a 4-aminophenazone derivative: A comprehensive study including hirshfeld surface analysis, computational investigation, and molecular docking

Journal of Molecular Structure, Год журнала: 2024, Номер 1308, С. 137953 - 137953

Опубликована: Март 9, 2024

Язык: Английский

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Synthesis, crystal structure investigation, and theoretical approaches to discover potential 6-bromo-3-cyanocoumarin as a potent inhibitor MetAP (methionine aminopeptidase) 2

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100477 - 100477

Опубликована: Янв. 17, 2024

It has been ascertained that trifluoroacetic acid accelerates the Knoevenagel condensation reaction of 5-bromosalicylaldehyde and ethyl ester cyanoacetic acid. As a result, 6-bromo-3-cyanocoumarin compound synthesized structure was eventually confirmed by X-ray analysis. Based on structure-activity relationship literature survey we found this potent inhibitor for MetAP (methionine aminopeptidase) further have studied molecular docking to understand binding interactions also performed ADME/T studies compound. The surface reactivity intermolecular were investigated Hirshfeld Energy framework analysis shows interaction between pair fragments with neighbour molecules. Furthermore, DFT study is investigate structural stability at B3LY/6-311+G(d,p) functional. decreased HOMO-LUMO gap (3.97 eV) indicates its higher soft nature. Molecular electrostatic potential (MESP) NBO charges indicate structure's reactive site charge transfer. Excited using TD-DFT get excitation energy (ΔE), absorbance, oscillator strength (fo) crucial transition. Theoretically predicted values polarizability (αo) hyperpolarizability (βo) suggest their excellent optical Nnar (NLO) properties.

Язык: Английский

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Molecular docking studies, structural analysis, biological studies, and synthesis of certain novel Schiff base from benzohydrazide derivate

Physica Scripta, Год журнала: 2024, Номер 99(5), С. 055011 - 055011

Опубликована: Март 20, 2024

Abstract The research described involves the synthesis and characterization of a new benzohydrazide based Schiff base compound namely 4-methyl- N′ -(2,4,5-trimethoxybenzylidene) (HL). was synthesized by condensing primary amine an aldehyde functional group. carried out using various spectroscopic techniques, including elemental analysis, Ultraviolet spectroscopy, nuclear magnetic resonance infrared spectroscopy. These techniques helped confirm excellent quality molecules. In addition to characterization, subjected docking studies biological studies. antibacterial activity tested against three strains bacteria, E. faecalis , B. subtills coli . results these tests provided information on effectiveness bacterial strains. Furthermore, performed assess interaction between target enzymes like GlcN-6-p synthase, DNA polymerase, EGFR tyrosine kinase. Docking are computational simulations that provide insights into binding interactions ligand proteins. this case, understand potential mechanisms action calculating constants number modes. revealed interesting fragmentation patterns, which could be further investigated modes action. Moreover, evaluated compound’s as drug candidate assessing its with enzymes. present study suggests exhibits shows promising protein/enzymes. This is valuable for designing developing more potent compounds in future.

Язык: Английский

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A Dual Methodology Comprising Experimental and Theoretical Techniques to Study the Synthesis, Characterization, and Supramolecular Assembly of Schiff Bases Derived from Benzocaine

Arabian Journal for Science and Engineering, Год журнала: 2024, Номер 49(7), С. 9649 - 9665

Опубликована: Апрель 19, 2024

Язык: Английский

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Mixed ligand complexes of Pt(II) Tertiary phosphines and 1-(benzo[d]thiazol-2-yl)-3-phenylthiourea; Crystal structure and DFT of [Pt(C14H9N3S2)(dppe)].CH2Cl2

Journal of Molecular Structure, Год журнала: 2024, Номер 1320, С. 139679 - 139679

Опубликована: Авг. 22, 2024

Язык: Английский

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Synthesis and structural characterization of two novel cyano/isocyano bridged CuI coordination polymers: Catalytic activities in the synthesis of triazoles

Inorganica Chimica Acta, Год журнала: 2025, Номер unknown, С. 122637 - 122637

Опубликована: Март 1, 2025

Язык: Английский

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Synthesis, characterization and catalytic study of heterobimetallic Cu(I)/Fe(II) hybrid complexes for C–C and C–N coupling reactions

Polyhedron, Год журнала: 2025, Номер unknown, С. 117521 - 117521

Опубликована: Март 1, 2025

Язык: Английский

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Crystal structure analysis, hirshfield surface study, quantum chemical studies, and molecular docking investigations of a novel Cu(II) complex of 4-amino-6-methoxypyrimidine-based ligand

Journal of the Iranian Chemical Society, Год журнала: 2025, Номер unknown

Опубликована: Апрель 14, 2025

Язык: Английский

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