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Arch Biochem Biophys
Department of Nutrition and Dietetics, İbrahim Çeçen University of Ağrı, Ağrı, Türkiye.
Published: March 2025
In this paper, a series of novel hydrazones derived from L-phenyl alanine were synthesized in four steps and employed to inhibit α-glucosidase through kinetic studies, molecular docking, and molecular dynamics analyses. Among the synthesized compounds, 8, 15, and 16 exhibited the strongest inhibitory effects, with IC values of 31.08 μM, 24.15 μM, and 19.47 μM, respectively, surpassing the standard inhibitor acarbose (79.63 μM). Molecular docking studies revealed robust interactions, with compound 16 achieving the highest MolDock score of -176.316. Molecular dynamics simulations were conducted to evaluate the binding affinity of compound 16 to the isomaltase enzyme from Saccharomyces cerevisiae (3A4A). The most favorable docking pose was subjected to further analysis through MD simulations under dynamic conditions. The MMGBSA analysis of the simulation cluster indicated a strong binding affinity of approximately -43.06 kcal/mol, highlighting the compound's potential for modulating α-glucosidase activity. These results underscore the potential of bromine and hydroxyl-substituted hydrazones to modulate isomaltase activity, with therapeutic implications for hyperglycemia and obesity management.
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http://dx.doi.org/10.1016/j.abb.2025.110368 | DOI Listing |
Arch Toxicol
March 2025
College of Chemistry and Chemical Engineering, Qiqihar University, Qiqihar, 161006, People's Republic of China.
Organophosphate pesticides (OPs) are widely used in agricultural fields and can inhibit the activity of human acetylcholinesterase (hAChE) by covalently binding to serine at the enzyme's active site. However, the molecular recognition mechanisms beyond their covalent binding remain unclear. This study employed molecular docking along with molecular dynamics simulations (MD) to investigate four representative OPs, Phosphamidon, Monocrotophos, Dichlorvos, and Trichlorfon, as well as two potential alternatives Magnolol (MAG) and Honokiol (HON), to understand the conformational change of hAChE and its molecular recognition mechanism.
View Article and Find Full Text PDFCryo Letters
March 2025
Institute of Life and health, Dalian University; Liaoning Marine Microbiology Engineering Technology Research Center, Dalian 116622, China.
Background: The low-temperature cholesterol esterase is primarily used in industries such as papermaking and healthcare.
Objective: To discover a microorganism with high cholesterol esterase activity and tolerance to low temperatures, leading to the promotion of the sustainable utilization of marine cold-adapted microbial resources and fostering industrial development.
Materials And Methods: This study isolated a strain producing low-temperature cholesterol esterase from marine samples in the China Bohai Sea.
Cancer Cell Int
March 2025
Department of Oncology, Yueyang Hospital of Integrated Traditional Chinese and Western Medicine, Shanghai University of Traditional Chinese Medicine, Shanghai, China.
Background: Fei Yanning Formula (FYN) is extensively applied in clinical lung cancer treatment. However, the specific active constituents and targets of its therapeutic effects remain unclear.
Objective: The study aims to explore the active constituents and mechanism of FYN in delaying osimertinib resistance by network pharmacology analysis and experimental verification.
Mol Med
March 2025
Collaborative Innovation Center of Yangtze River Delta Region Green Pharmaceuticals, Zhejiang University of Technology, Hangzhou, Zhejiang, 310014, China.
Objectives: Epimedium brevicornum Maxim (EP) has a history of utilization in Chinese traditional medicine for the treatment of bone diseases. However, the precise mechanism by which EP extract (EPE) operates in Diabetes osteoporosis (DOP) remains ambiguous. The study was aimed to explore the effects and underlying mechanisms of EPE on DOP, with particular emphasis on the AGE-RAGE pathway.
View Article and Find Full Text PDFEur J Pharmacol
March 2025
University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh-160014, India. Electronic address:
Several recent literature reports indicate the strong neuroprotective potential of synthetic heterosteroids, still search for potent, safer and effective neuroprotective steroidal molecules continues. In the current study, a new series of 17-oximino-16-substituted steroids (1-8) has been evaluated in MPTP-induced Parkinson's disease in mice and amyloid-β induced Alzheimer's disease in rats with an intention to discover an effective and efficient neuroprotective molecule. Behavioural studies followed by histopathological and estimation of the several neuroinflammatory biochemical parameters such as acetylcholinesterase, lipid peroxide, reactive oxygen, and nitric oxide species were carried out.
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