is a commonly used spice with proven folk uses in various traditional medicines. In the current study, six compounds were isolated from its rhizomes, compounds 1-3 were identified as diarylheptanoids, while 4-6 were identified as flavonoids and phenolic acids. The isolated compounds were subjected to virtual screening against α-glucosidase, butyrylcholinesterase (BChE), and acetylcholinesterase (AChE) enzymes to evaluate their potential antidiabetic and anti-Alzheimer's activities. Molecular docking and dynamics studies revealed that 3 exhibited a strong binding affinity to human a α- glucosidase crystal structure compared to acarbose. Furthermore, 2 and 5 demonstrated high potency against AChE. The virtual screening results were further supported by in vitro assays, which assessed the compounds' effects on α-glucosidase, cholinesterases, and their antioxidant activities. 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one (2) showed potent antioxidant effect in both ABTs and ORAC assays, while -hydroxy cinnamic acid (6) was the most potent in the ORAC assay. In contrary, kaempferide (4) and galangin (5) showed the most potent effect in metal chelation assay. 5-Hydroxy-1,7-diphenylhepta-4,6-dien-3-one (3) and 6 revealed the most potent effect as α-glucosidase inhibitors where compound 3 showed more potent effect compared to acarbose. Galangin (5) revealed a higher selectivity to BChE, while 2 showed the most potent activity to (AChE).
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http://dx.doi.org/10.1080/1062936X.2024.2352725 | DOI Listing |
Protoplasma
January 2025
Department of Pharmaceutical Botany, Faculty of Pharmacy, Atatürk University, Erzurum, Türkiye.
Diabetes mellitus (DM) and cancer are multifactorial diseases with significant health consequences, and their relationship with aging makes them particularly challenging. Epidemiological data suggests that individuals with DM are more susceptible to certain cancers. This study examined the bioactive properties of Hypericum scabrum extracts, including methanol, hexane, and others, focusing on their inhibitory effects on key enzymes associated with DM and neurodegenerative diseases, such as acetylcholinesterase, butyrylcholinesterase, α-amylase, and α-glucosidase.
View Article and Find Full Text PDFPLoS One
January 2025
Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Casablanca, Morocco.
Cognitive dysfunction in Alzheimer's disease results from a complex interplay of various pathological processes, including the dysregulation of key enzymes such as acetylcholinesterase (AChE), butyrylcholinesterase (BuChE), and monoamine oxidase B (MAO-B). This study proposes and designs a series of novel molecules derived from 8-hydroxyquinoline (Azo-8HQ) as potential multi-target lead candidates for treating AD. An exhaustive in silico analysis was conducted, encompassing docking studies, ADMET analysis, density functional theory (DFT) studies, molecular dynamics simulations, and subsequent MM-GBSA calculations to examine the pharmacological potential of these molecules with the specific targets of interest.
View Article and Find Full Text PDFJ Sci Food Agric
January 2025
Bee and Natural Products R&D and P&D Application and Research Center, Bingöl University, Bingöl, Turkey.
Background: Phlomis capitata is an endemic species of flowering aromatic and medicinal plant in the family Lamiaceae, native to regions of the Mediterranean and nearby areas. Understanding the chemical compounds present in P. capitata can reveal potential medicinal properties.
View Article and Find Full Text PDFChem Biodivers
January 2025
Ordu University: Ordu Universitesi, Department of Chemistry, Cumhuriyet Mah., Ordu, TURKEY.
The concise synthesis of O-methyled-inositol derivative and conduritol derivatives was obtained starting from p-benzoquinone. Spectroscopic methods have been performed for characterization of new synthesized compounds. Cyclitols are useful molecules with anticancer, antibiotic, antinutrient and antileukemic activity.
View Article and Find Full Text PDFBioorg Chem
January 2025
Laboratorio de Peptidos Bioactivos, Department of Organic Chemistry, Faculty of Biochemistry and Biological Sciences, National University of the Littoral, Ciudad Universitaria UNL, 3000 Santa Fe, Argentina; National Scientific and Technical Research Council (CONICET), Ministry of Science, Technology and Innovation, Godoy Cruz 2290, Ciudad de Buenos Aires, Argentina. Electronic address:
The search for novel cholinesterase inhibitors is essential for advancing treatments for neurodegenerative disorders such as Alzheimer's disease (AD). In this study, we employed the Rosetta pepspec module, originally developed for designing peptides targeting protein-protein interactions, to design de novo peptides targeting the peripheral aromatic site (PAS) of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). A total of nine peptides were designed for human AChE (hAChE), T.
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