Synthesis, and characterization of Ni(II), and Cu(II) metal complexes containing new azo dye ligand (N,N,N) and evaluation of their biological activities supported by DFT studies, molecular docking, ADMET profiling, drug-likeness analysis and toxicity prediction

Journal of Molecular Structure, Год журнала: 2024, Номер 1321, С. 139867 - 139867

Опубликована: Сен. 6, 2024

Язык: Английский

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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, Год журнала: 2025, Номер unknown, С. 141284 - 141284

Опубликована: Янв. 1, 2025

Язык: Английский

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Exploring photocatalytic, antimicrobial, and biofilm inhibition properties of cuminaldehyde derived benzimidazole metal complexes

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141311 - 141311

Опубликована: Янв. 1, 2025

Язык: Английский

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Synthesis and Characterization of a New Neodymium Complex: DFT Insights and Potential Anticancer Applications

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(3)

Опубликована: Фев. 18, 2025

ABSTRACT A new complex of type [Nd (HL) (NO 3 ) 2 ] has been synthesized with a Schiff base ligand H L derived from 2‐hydroxy‐3‐methoxybenzaldehyde and L‐histidine. The structure the was established using elemental analysis, molar conductivities, FT‐IR, 1 HNMR, SEM, x‐ray diffraction (XRD) spectroscopy. FT‐IR data revealed that acts as tetradentate through carboxylic acid, azomethine nitrogen, methoxy oxygen, hydroxyl groups. Based on electronic spectra, an octahedral configuration hypothesized for complex. TGA method employed to study thermal behavior its complex, thermodynamic parameters were determined Coats–Redfern equations. XRD analysis compounds possess nanoscale dimensions, their crystallinity significantly enhanced by coordination Nd(III) ion L. DFT calculations performed optimize geometry proposed structures, indicating improved stabilities. reduced HOMO–LUMO gap in further highlights remarkable conductive properties. surface morphology analyzed SEM investigate structural characteristics. images reveal variety particle shapes, including elongated, prismatic, irregular blocky particles sharp edges, suggesting crystalline nature. evaluated anticancer activity against prostate carcinoma, breast lung carcinoma cell lines. inhibition rate 92.81%, 93.25%, 94.58%, respectively. results demonstrated exhibited compared alone, likely due These findings suggest holds promise potent agent.

Язык: Английский

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Various synthesis and biological evaluation of some tri -tetra-substituted imidazoles derivatives: A review

Heliyon, Год журнала: 2024, Номер 10(10), С. e31253 - e31253

Опубликована: Май 1, 2024

The imidazole nucleus represents a significant group of heterocyclic molecules with diverse significance in the modern world due to its exploration potential and various pharmacological applications. relevance derivatives has gained popularity recent years, especially production commercial drugs treatment conditions. is present many natural compounds widely distributed essential amino acids, such as L-histidine, whose exhibit powerful properties. In this review, we delve into historical timeline development synthetic pathways for tri- tetra-substituted imidazoles used renowned Radziszewski reaction. Furthermore, explore bacteriological applications documented literature, well current advances preclinical approaches imidazole-based drug discovery. Tri- or show strong new synthesis methods, reflux microwave, biological activities.

Язык: Английский

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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

Applied Organometallic Chemistry, Год журнала: 2024, Номер 39(1)

Опубликована: Сен. 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.

Язык: Английский

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Microwave and ultrasound-assisted green protocols for 5-methylthiazole induced Betti bases: molecular docking, in-silico pharmacokinetics, and anticancer activity studies

Green Chemistry Letters and Reviews, Год журнала: 2024, Номер 17(1)

Опубликована: Сен. 18, 2024

Язык: Английский

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Synthesis, biological evaluation, molecular docking analyses, and ADMET study of azo derivatives containing 1-naphthol against MβL-producing s. Maltophilia

Results in Chemistry, Год журнала: 2024, Номер unknown, С. 101864 - 101864

Опубликована: Окт. 1, 2024

Язык: Английский

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A comprehensive review of the imidazole, benzimidazole and imidazo[1,2-a]pyridine-based sensors for the detection of fluoride ion

Organic & Biomolecular Chemistry, Год журнала: 2025, Номер 23(10), С. 2281 - 2301

Опубликована: Янв. 1, 2025

Imidazole-based chemicals exhibit significant potential in various scientific fields, mainly the chemical and pharmaceutical sciences. The imidazole ring is a five-membered aromatic heterocycle found several natural synthetic substances. Its distinctive structural property, which includes desirable electron-rich characteristic, allows derivatives to readily bond with wide range of anions, cations, neutral organic molecules. This review aims assemble sensing qualities most recently reported analyse their as sensors. Among all other ions, fluoride primarily targeted for this context, because ions have garnered lot attention recent decades due physiochemical properties essential roles many biological, chemical, pharmaceutical, environmental processes. Fluoride ion detection broad field, fluorescent probes are continuously introduced bind aqueous media. A few reviews been published, emphasizing macrocycle cages, nanomaterial probes, bio-material sensors, large molecule chemosensors F- detection. special focusing solely on by imidazole-based moiety has not yet addressed. Imidazole compounds surged prominence over last years, making them particularly developing efficient, sensitive, selective methods. present concisely represents contribution variety fluorophores

Язык: Английский

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SYNTHESIS, SPECTRAL CHARACTERIZATION, AND IN SILICO STUDIES OF N-MANNICH BASES OF NOVEL SUBSTITUTED BENZIMIDAZOLE DERIVATIVES AS ANALGESIC, ANTIFUNGAL, AND POTENT INHIBITORS FOR BREAST CANCER

Asian Journal of Pharmaceutical and Clinical Research, Год журнала: 2025, Номер unknown, С. 106 - 112

Опубликована: Фев. 7, 2025

Objectives: The aim of the present study is to synthesize N-Mannich bases novel series substituted benzimidazole derivatives and their in silico simulation. Methods: This presents research on synthesis using benzimidazoles as starting compound. In simulation absorption, distribution, metabolism, excretion prediction all compounds are demonstrated by computational studies. Results: All synthesized were analyzed 1hydrogen nuclear magnetic resonance, Fourier transform infrared, mass spectrometry validate structures. against 1C14 analgesic, 5fsa antifungal, 600 k breast cancer protein database indicated that have moderate-to-good-binding energy. Conclusion: Overall, analyses indicate show encouraging pharmacokinetic characteristics affinity, positioning them potential candidates for further advancement therapeutic agents.

Язык: Английский

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