Deciphering the role of flutamide, fluorouracil, and furomollugin based ionic liquids in potent anticancer agents: Quantum chemical, medicinal, molecular docking and MD simulation studies

Results in Chemistry, Год журнала: 2025, Номер unknown, С. 102029 - 102029

Опубликована: Янв. 1, 2025

Язык: Английский

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Synthesis, Biological Evaluation, and Computational Insights of Organyltellurium(IV) Complexes With 5‐Substituted Furan Ligand

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(4)

Опубликована: Март 20, 2025

ABSTRACT Organyltellurium(IV) complexes have attracted significant attention due to their structural versatility and promising biological applications. In this study, a series of novel organyltellurium(IV) with 5‐substituted furan‐based ligands were designed, synthesized, evaluated for antioxidant, antimicrobial, anti‐inflammatory properties. The synthesized compounds characterized by ultraviolet–visible (UV–Vis), FT‐IR, 1 H‐NMR, 13 C‐NMR, mass spectrometry, molar conductance, elemental analysis, powder X‐ray diffraction thermal analyses which states that the bidentate Schiff base ligand (MeF4AP) coordinated via oxygen nitrogen atom tellurium giving hexa‐coordinated tellurium(IV) complexes. silico studies, including molecular docking, density functional theory (DFT) calculations, MESP ADME profiling provided insights into stability, electronic properties, pharmacokinetic potential. DPPH BSA assays revealed 3c (IC₅₀ = 4.95 ± 0.02 μM), 3b 7.12 0.07 μM 3f 4.14 0.11 μM) exhibited highest antioxidant activity compared ligand. Notably, complex MIC 0.20 mg/mL against Candida albicans nearly twice as potent standard drug griseofulvin (MIC 0.50 mg/mL). FMO studies supports more bioactivity base. displayed most reactive regions. strong correlation between computational predictions in vitro results highlights potential these multifunctional therapeutic candidates pave way further exploration biomedical

Язык: Английский

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Potential Antimicrobial properties of cytosine β-D-riboside derivatives through molecular dynamics and molecular docking exploration with bacterial and fungal proteins

Aspects of Molecular Medicine, Год журнала: 2025, Номер unknown, С. 100077 - 100077

Опубликована: Март 1, 2025

Язык: Английский

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Medicinal Plant‐Derived Caffeoylquinic Acids as Inhibitors of Rift Valley Fever Virus: A Computational Study

ChemistrySelect, Год журнала: 2025, Номер 10(12)

Опубликована: Март 1, 2025

Abstract The Rift Valley fever virus (RVFV) poses a significant health threat, particularly in tropical and subtropical regions. Its symptoms include hemorrhagic miscarriages, with no approved therapies available. A promising approach for treatment involves targeting host proteins that facilitate viral entry. Six bioactive caffeoylquinic acids were analyzed through molecular docking, dynamics (MD) simulations, density functional theory (DFT) against the RVFV LRP1(CR17) protein. Compounds 6 2 showed strong inhibitory potential docking scores of ‐8.117 ‐7.969 kcal/mol, respectively. MD simulations indicated minimal deviation these compounds, while specific protein interactions identified. Compound 3 exhibited greater stability lower reactivity, followed by compounds order: 1 > 4 5. Furthermore, global electrophilicity index compound (ω = 3.853 eV) is less electrophilic when accepting an electron, 4.192 eV), 4.207 4.302 4.410 5 4.597 eV). These six can serve as lead drug design entry proteins. Further vitro vivo studies are needed to develop inhibitors RVFV.

Язык: Английский

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Exploration of novel azole-quinoline hybrids as LdNMT inhibitors using in-silico approach; molecular docking, DFT, molecular dynamics simulations, MMGBSA and ADMET

Results in Chemistry, Год журнала: 2025, Номер unknown, С. 102303 - 102303

Опубликована: Апрель 1, 2025

Язык: Английский

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Novel 2,5‐dihydro‐3H‐[1,2,4]triazino[5,6‐b]indole derivatives decorated with disulfide moiety are effective for treating bacterial infections by inducing reactive oxygen species

Pest Management Science, Год журнала: 2025, Номер unknown

Опубликована: Май 14, 2025

Abstract BACKGROUND Infectious diseases caused by pathogenic bacteria are the main causes of death in humans, and responsible for reduced yield quality quantity plants globally. This underscores need developing bactericide alternatives with novel modes‐of‐action. RESULTS Herein, we devised a series 2,5‐dihydro‐3 H ‐[1,2,4]triazino[5,6‐ b ]indole derivatives decorating disulfide moiety ( W 1 –W 36 ). Bioassay results indicated their antibacterial activity against three [ Xoo Xanthomonas oryzae pv. ), Xac axonopodis citri ) Psa Pseudomonas syringae actinidiae )]. Compound demonstrated eminent anti‐ vitro , median effecgtive concentration (EC 50 value 0.77 μg mL −1 which was considerably higher than that reference agent thiodiazole copper (TC, EC = 104 At 200 compound better vivo control efficiency (46.09% curative activity; 51.26% protective activity) toward rice bacterial blight diseases, >20% increase relative to TC. Mechanistic studies revealed enabled suppression activities oxidoreductases including superoxide dismutase catalase, disrupted redox balance, ultimately induced cell apoptosis. CONCLUSION Overall, these new molecules were characterized high ability, reactive oxygen species targeting performance, low toxicity. They unprecedented potential controlling infection. © 2025 Society Chemical Industry.

Язык: Английский

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FTIR, 1H-/13C-NMR spectral characterization, antimicrobial, anticancer, antioxidant, anti-inflammatory, PASS, SAR, and in silico properties of methyl α-D-glucopyranoside derivatives

Chemical Physics Impact, Год журнала: 2024, Номер unknown, С. 100753 - 100753

Опубликована: Окт. 1, 2024

Язык: Английский

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Novel benzylidene derivatives: Synthesis and their antimicrobial and anticancer studies and in silico investigations

Chemical Physics Impact, Год журнала: 2024, Номер unknown, С. 100786 - 100786

Опубликована: Ноя. 1, 2024

Язык: Английский

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One-Pot Wet Ball Milling Synthesis of CdO@GO Nanocomposites with Antimicrobial Characteristics: Experimental and DFT Studies

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 141182 - 141182

Опубликована: Дек. 1, 2024

Язык: Английский

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