Exploration of novel non-purine xanthine oxidase inhibitors based on oxadiazolones by an integrated simulation study

New Journal of Chemistry, Год журнала: 2024, Номер 48(12), С. 5530 - 5542

Опубликована: Янв. 1, 2024

A systematic simulation study on a novel series of oxadiazolones as xanthine oxidase inhibitors.

Язык: Английский

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Synthesis of 2-aminothiazole sulfonamides as potent biological agents: Synthesis, structural investigations and docking studies

Heliyon, Год журнала: 2024, Номер 10(15), С. e34980 - e34980

Опубликована: Июль 20, 2024

A simplified synthetic approach involving sulfonylation followed by amino group alkylation produced new 2-aminothiazole derivatives. UV/Vis, infrared, and NMR spectroscopies confirmed their structures. Compounds

Язык: Английский

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Disrupting SARS-CoV-2: Molecular Dynamics Insights into the Role of Human β-Defensin 2 and α-Defensin 5 Peptides in Membrane Structure Alteration

Chemical Physics Impact, Год журнала: 2024, Номер 9, С. 100727 - 100727

Опубликована: Сен. 7, 2024

Язык: Английский

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Geometry-encoded molecular dynamics enables deep learning insights into P450 regiospecificity control

Research Square (Research Square), Год журнала: 2024, Номер unknown

Опубликована: Дек. 18, 2024

Cytochrome P450 1A2, as many isoenzymes, can generate multiple metabolites from a single substrate. A loose coupling between substrate binding and oxygen activation makes possible reorientations at the active site prior to catalysis. In present work, caffeine oxidation alternative bioactive compounds was used decipher this pluripotency. model involving two interacting subsites capable of sequentially accommodating one or molecules considered. Molecular dynamics characterize subsite interactions feed dedicated geometric encoding trajectories that coupled dimensional reductions differential machine learning. The differentially control orientations exchange through phenylalanine gated mechanism. This be locked by presence second bound molecule. Complementary roles in progressively determining orientation during its approach were examined. Interestingly, face flipping becomes impaired upon entry into rather flat site. mechanisms define relative dependent on oriented toward heme. Globally, evidenced 1A2 regioselectivity results local determinants combined with preselection longer distance

Язык: Английский

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Investigating the anti-obesity potential of Nelumbo nucifera leaf bioactive compounds through machine learning and computational biology methods

Frontiers in Pharmacology, Год журнала: 2024, Номер 15

Опубликована: Дек. 18, 2024

Obesity, a growing global health concern, is linked to severe ailments such as cardiovascular diseases, type 2 diabetes, cancer, and neuropsychiatric disorders. Conventional pharmacological treatments often have significant side effects, highlighting the need for safer alternatives. Traditional Chinese Medicine (TCM) offers potential solutions, with plant extracts like those from

Язык: Английский

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Identification and mechanistic study of piceatannol as a natural xanthine oxidase inhibitor

International Journal of Biological Macromolecules, Год журнала: 2024, Номер unknown, С. 139231 - 139231

Опубликована: Дек. 1, 2024

Язык: Английский

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