Evaluation of Fluorinated Phospholipid Analogs: A study on ADMET Profiles, Molecular Docking and Dynamics Simulation in Anticancer Therapy

Heliyon, Год журнала: 2025, Номер 11(2), С. e41739 - e41739

Опубликована: Янв. 1, 2025

Fluorinated phospholipid analogs Edelfosine and Ilmofosine drug reveal expressive potential as antineoplastic factors though targeted interaction with heat shock protein (HSP70KDa1A), an essential mediator in cancer pathophysiology. Using evolved computational approaches, this research evaluated their ADMET (absorption, distribution, metabolism, excretion toxicity) profiles receptor binding affinities molecular dynamics. Molecular docking discernible vigorous interactions displaying greater stability consistent hydrogen bonding confirmed by 100 ns dynamics simulations. Comparative interpretation emphasized enhanced pharmacokinetic properties depicted lower RMSD values, stable solvent-accessible surface area reduced structural fluctuations relative to drug. Functional annotation phylogenetic investigation affirmed the evolutionary conservation pivotal biological function of (HSP70KDa1A). These findings position a promising candidate for therapy appropriated further experimental validation elucidate its mechanisms action therapeutic efficacy.

Язык: Английский

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Exploring Hesperidin as a Natural Inhibitor of Cd33: A Promising Approach for Acute Myeloid Leukemia Therapy

Опубликована: Янв. 1, 2025

Язык: Английский

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Screening potential anti-osteoarthritis compounds using molecular docking based on MAPK and NFκB pathways and validating their anti-osteoarthritis effect

PLoS ONE, Год журнала: 2025, Номер 20(3), С. e0319686 - e0319686

Опубликована: Март 25, 2025

Osteoarthritis is an extremely common disease. However, it lacks effective nonsurgical treatments. Molecular docking has been widely used in drug discovery. no studies focus on screening anti-osteoarthritis compounds using molecular docking. This study aimed to screen potential and validate their effect. dockings between 51 inhibiting the MAPK NFκB pathways but have not treat osteoarthritis 5 core human proteins were performed. Corilagin, Apigetrin, Protopine, 5-methoxyflavone, 7,3’,4’-trihydroxyisoflavone selected. The drug-likeness, pharmacokinetics, bioactivity, toxicity of selected analyzed. cytotoxicity effect tested mouse chondrocytes. found that based can be compounds, providing a perspective discovery through pathway-based screening. ERK2, JNK2, p38 showed similar binding sites commonly interacting with compounds. theoretical largely consistent empirical Additionally, strong considered for future test animal models, explore mechanisms, improve solubility.

Язык: Английский

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Exploring the mechanism and inhibitory effect of robinin on xanthine oxidase using multi-spectroscopy and molecular dynamics simulation methods

Journal of Molecular Liquids, Год журнала: 2024, Номер 408, С. 125373 - 125373

Опубликована: Июнь 26, 2024

Язык: Английский

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Sulfaquinoxaline-Derived Schiff Bases: Synthesis, Characterization, Biological Profiling, and Computational Modeling

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140231 - 140231

Опубликована: Сен. 1, 2024

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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Xanthine Oxidase Inhibitory Activity and Uric Acid Dissolution Power of Some Plant Extracts: In Vitro Therapeutical Approach for Gout Treatment

Revista Brasileira de Farmacognosia, Год журнала: 2024, Номер 34(6), С. 1340 - 1352

Опубликована: Авг. 29, 2024

Язык: Английский

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Synthesis, characterization, X-ray structure, and DFT calculations of Zn complex encompassing HLN2O ligand: Relevance in cytotoxicity and antifungal photodynamic therapy.

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140910 - 140910

Опубликована: Ноя. 1, 2024

Язык: Английский

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Molecular modeling studies, in vitro antioxidant and antimicrobial assay and BSA affinity of novel benzyl-amine derived scaffolds as CYP51B inhibitors

Molecular Diversity, Год журнала: 2024, Номер unknown

Опубликована: Дек. 10, 2024

Язык: Английский

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