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

Hesperetin acts as a potent xanthine oxidase inhibitor: New evidence from its reactive oxygen suppression and enzyme binding DOI

Yinying Liu,

Hanyu Lu,

Zhongxiang Fang

et al.

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: unknown, P. 141429 - 141429

Published: Feb. 1, 2025

Language: Английский

Citations

Dissecting molecular mechanisms underlying the inhibition of β-glucuronidase by alkaloids from Hibiscus trionum: Integrating in vitro and in silico perspectives DOI

Emadeldin M. Kamel, Faris F. Aba Alkhayl, Haifa A. Alqhtani

et al.

Computers in Biology and Medicine, Journal Year: 2024, Volume and Issue: 180, P. 108969 - 108969

Published: July 31, 2024

Language: Английский

Citations

Exploring the anti-gout potential of sunflower receptacles alkaloids: A computational and pharmacological analysis DOI

Kaiyu Wang,

Huizi Cui,

Kaifeng Liu

et al.

Computers in Biology and Medicine, Journal Year: 2024, Volume and Issue: 172, P. 108252 - 108252

Published: March 11, 2024

Language: Английский

Citations

In Silico Prediction of New Inhibitors for Kirsten Rat Sarcoma G12D Cancer Drug Target Using Machine Learning-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulation Approaches DOI

Amar Ajmal,

Muhammad Danial,

Maryam Zulfat

et al.

Pharmaceuticals, Journal Year: 2024, Volume and Issue: 17(5), P. 551 - 551

Published: April 25, 2024

Single-point mutations in the Kirsten rat sarcoma (KRAS) viral proto-oncogene are most common cause of human cancer. In humans, oncogenic KRAS responsible for about 30% lung, pancreatic, and colon cancers. One predominant mutant G12D variants is pancreatic cancer an attractive drug target. At time writing, no

Language: Английский

Citations

Quantum mechanics insights into melatonin and analogs binding to melatonin MT1 and MT2 receptors DOI

Gabriela de Lima Menezes, Katyanna Sales Bezerra, Jonas Ivan Nobre Oliveira

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: May 13, 2024

Abstract Melatonin receptors MT 1 and 2 are G protein-coupled that mediate the effects of melatonin, a hormone involved in circadian rhythms other physiological functions. Understanding molecular interactions between these their ligands is crucial for developing novel therapeutic agents. In this study, we used docking, dynamics simulations, quantum mechanics calculation to investigate binding modes affinities three ligands: melatonin (MLT), ramelteon (RMT), 2-phenylmelatonin (2-PMT) with both receptors. Based on results, identified key amino acids contributed receptor-ligand interactions, such as Gln181/194, Phe179/192, Asn162/175, which conserved Additionally, described new meaningful Gly108/Gly121, Val111/Val124, Val191/Val204. Our results provide insights into recognition’s structural energetic determinants suggest potential strategies designing more optimized molecules. This study enhances our understanding offers implications future drug development.

Language: Английский

Citations

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

Denis Pompon, Luis F. García‐Alles, Philippe Urban

et al.

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: March 3, 2025

Language: Английский

Citations

Identification and Exploration of Immunity‐Related Genes and Natural Products for Alzheimer's Disease Based on Bioinformatics, Molecular Docking, and Molecular Dynamics DOI

Pengpeng Liang,

Chang Ye Yale Wang, J Liu

et al.

Immunity Inflammation and Disease, Journal Year: 2025, Volume and Issue: 13(4)

Published: April 1, 2025

ABSTRACT Background Recent research highlights the immune system's role in AD pathogenesis and promising prospects of natural compounds treatment. This study explores immunity‐related biomarkers potential products using bioinformatics, machine learning, molecular docking, kinetic simulation. Methods Differentially expressed genes (DEGs) were analyzed GSE5281 GSE132903 datasets. Important module identified a weighted co‐expression algorithm (WGCNA), immune‐related (IRGs) obtained from ImmPortPortal database. Intersecting these yielded important IRGs. Then, least absolute shrinkage selection operator (LASSO) other methods screened common markers. Biological pathways explored through Gene Ontology (GO), Kyoto Encyclopedia Genes Genomes (KEGG), Set Enrichment Analysis (GSEA). The accuracy markers was assessed by subject signature (ROC) curves validated GSE122063 dataset. datasets then subjected to immunoinfiltration analysis. Multiple compound databases used analyze core Chinese medicines components. Molecular docking simulation verification for further verification. Results A total 1360 differential 5 (PGF, GFAP, GPI, SST, NFKBIA) identified, showing excellent diagnostic efficiency. GSEA revealed associated with Oxidative phosphorylation, Nicotine addiction, Hippo signaling pathway. Immune infiltration analysis showed dysregulation multiple cell types brains, significant interactions between types. 27 possible herbs 7 eventually identified. binding environment GPI‐luteolin GPI‐stigasterol relatively stable good affinity. Conclusions PGF, NFKBIA early diagnosis, cells brains. compounds, including luteolin stigmasterol, targeting biomarkers.

Language: Английский

Citations

Inhibitory Effect of Whey Protein‐Derived Peptide Leu‐Asp‐Gln‐Trp on Xanthine Oxidase DOI

Kazuya Toda, Masaki Kurimoto, Yuma Hirose

et al.

Food Science & Nutrition, Journal Year: 2025, Volume and Issue: 13(4)

Published: April 1, 2025

ABSTRACT Hyperuricemia is associated with various diseases, and xanthine oxidase (XO) the rate‐limiting enzyme in uric acid (UA) production. A previous study reported that Leu‐Asp‐Gln‐Trp (LDQW) whey protein hydrolysate (WPH) suppressed lipid droplet accumulation differentiated 3T3‐L1 adipocyte‐like cells. However, our understanding of LDQW remains limited, further, its efficacy against hyperuricemia has not been elucidated. This evaluated XO inhibitory activity LDQW, one bioactive peptides WPH. In this study, UA produced by reaction between was determined using two methods: monitoring absorbance at 290 nm absorptiometry detection liquid chromatography tandem mass spectrometry (LC–MS/MS) analysis. Allopurinol used as positive control, whereas tryptophan Ala‐Leu‐Pro‐Met (ALPM) were for comparison. Both LC–MS/MS analyses demonstrated significantly inhibited a concentration‐dependent manner. The analysis results indicated tryptophan, ALPM inhibition ratios 20 mM 58.0% ± 2.8%, 4.4% 3.7%, 45.0% 1.0%, respectively. Moreover, it suggested Asp‐Gln‐Trp, potential digestive peptide predicted enzymatic digestion silico , also possessed comparable to These findings suggest promising ameliorative effects hyperuricemia, similar those other peptides.

Language: Английский

Citations

Integrating Computational and Experimental Methods to Identify Novel Sweet Peptides from Egg and Soy Proteins DOI

Jinhao Su,

Kaifeng Liu,

Huizi Cui

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(10), P. 5430 - 5430

Published: May 16, 2024

Sweetness in food delivers a delightful sensory experience, underscoring the crucial role of sweeteners industry. However, widespread use has sparked health concerns. This underscores importance developing and screening natural, health-conscious sweeteners. Our study represents groundbreaking venture into discovery such derived from egg soy proteins. Employing virtual hydrolysis as novel technique, our research entailed comprehensive process that evaluated biological activity, solubility, toxicity compounds. We harnessed cutting-edge machine learning methodologies, specifically latest graph neural network models, for predicting sweetness molecules. Subsequent refinements were made through molecular docking screenings dynamics simulations. meticulous approach culminated identification three promising sweet peptides: DCY(Asp-Cys-Tyr), GGR(Gly-Gly-Arg), IGR(Ile-Gly-Arg). Their binding affinity with T1R2/T1R3 was lower than -15 kcal/mol. Using an electronic tongue, we verified taste profiles these peptides, IGR emerging most favorable terms value 19.29 bitterness 1.71. not only reveals potential natural peptides healthier alternatives to traditional applications but also demonstrates successful synergy computational predictions experimental validations realm flavor science.

Language: Английский

Citations

Computational Insights into Reproductive Toxicity: Clustering, Mechanism Analysis, and Predictive Models DOI

Huizi Cui,

Qizheng He, Wannan Li

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(14), P. 7978 - 7978

Published: July 22, 2024

Reproductive toxicity poses significant risks to fertility and progeny health, making its identification in pharmaceutical compounds crucial. In this study, we conducted a comprehensive silico investigation of reproductive toxic molecules, identifying three distinct categories represented by Dimethylhydantoin, Phenol, Dicyclohexyl phthalate. Our analysis included physicochemical properties, target prediction, KEGG GO pathway analyses, revealing diverse complex mechanisms toxicity. Given the complexity these mechanisms, traditional molecule-target research approaches proved insufficient. Support Vector Machines (SVMs) combined with molecular descriptors achieved an accuracy 0.85 test dataset, while our custom deep learning model, integrating SMILES graphs, 0.88 dataset. These models effectively predicted toxicity, highlighting potential computational methods safety evaluation. study provides robust framework for utilizing enhance evaluation compounds.

Language: Английский

Citations