Blume () is a well-known medicine food homology plant widely used in treating neurological disorders such as Alzheimer's disease (AD). Here, undiscovered gastrodin derivatives were systematically studied. Seven novel gastrodin derivatives (-), including a unique gastrodin isocitrate () and six differently substituted parishin derivatives (-), were isolated. Structural identification was mainly based on 1D and 2D NMR data, high-resolution ESI-MS data, and HPLC analysis. Notably, the stereochemistry of was further elucidated by ECD calculations. Compounds and showed neuroprotective effects on the HO-induced PC12 cell injury model. Molecular docking analysis exhibited that and had good affinities with three popular AD-related targets. These findings not only enriched the chemical diversity but also revealed potential active components in .
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http://dx.doi.org/10.1021/acsomega.4c00436 | DOI Listing |
Chem 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 PDFChem Biodivers
January 2025
Department of Pharmaceutical Sciences, College of Health Sciences and Pharmacy, Chicago State University, Chicago, Illinois, USA.
This study was undertaken to assess the antioxidant and neuropharmacological potentials of the methanol leaf extract of Acanthus ebracteatus (MAEL) through experimental and in silico methods. The phytochemical screening (PS) and GC-MS (gas chromatography-mass spectrometry) identified 28 phytochemicals with different classes in nature in MAEL. The MAEL revealed better antioxidant activity through various in vitro antioxidant assays.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
School of Chemistry, The University of New South Wales, Sydney, NSW 2052, Australia.
A systematic series of QM cluster models has been developed to predict the trend in the carbonic anhydrase binding affinity of a structurally diverse dataset of ligands. Reference DLPNO-CCSD(T)/CBS binding energies were generated for a cluster model and used to evaluate the performance of contemporary density functional theory methods, including Grimme's "3c" DFT composite methods (rSCAN-3c and ωB97X-3c). It is demonstrated that when validated QM methods are used, the predictive power of the cluster models improves systematically with the size of the cluster models.
View Article and Find Full Text PDFAsian Pac J Cancer Prev
January 2025
Parul Institute of Applied Sciences, Parul University, Vadodara, India.
Background: Breast cancer remains a significant global health challenge, requiring innovative therapeutic strategies. In silico methods, which leverage computational tools, offer a promising pathway for vaccine development. These methods facilitate antigen identification, epitope prediction, immune response modelling, and vaccine optimization, accelerating the design process.
View Article and Find Full Text PDFAsian Pac J Cancer Prev
January 2025
Department of Biotechnology, Kakatiya University, Warangal, Telangana, India.
Objective: A new library of Thiazolidine-2,4-dione-biphenyl Derivatives derivatives (10a-j) was designed and synthesized. All compounds were characterized by spectral data. Further, these were evaluated for their in vitro anticancer activity.
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