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Bioinform Adv
December 2024
Structural and Computational Biology Group, Nutritional and Industrial Biochemistry Research Unit, Department of Biochemistry, College of Medicine, University of Ibadan, Ibadan 200005, Nigeria.
Motivation: Investigating novel drug-target interactions is crucial for expanding the chemical space of emerging therapeutic targets in human diseases. Herein, we explored the interactions of dipeptidyl peptidase-4 and protein tyrosine phosphatase 1B with selected terpenoids from African antidiabetic plants.
Results: Using molecular docking, molecular dynamics simulations, molecular mechanics with generalized Born and surface area solvation-free energy, and density functional theory analyses, the study revealed dipeptidyl peptidase-4 as a promising target.
J Diabetes Metab Disord
June 2025
Food and Beverages Safety Research Center, Urmia University of Medical Sciences, Urmia, Iran.
Objectives: To investigate the association between the Dietary Inflammatory Index (DII) and osteosarcopenia using nationally representative data.
Methods: We utilized data from 1,418 men and women aged ≥ 50 years old participating in Iranian Multicenter Osteoporosis Study (IMOS), a nation-wide, cross-sectional study conducted in 2021. Osteosarcopenia was defined based on standard criteria, considering the presence of both osteopenia/osteoporosis and sarcopenia.
Ferroelectric polarization is considered to be an effective strategy to improve the oxygen evolution reaction (OER) of photoelectrocatalysis. The primary challenge is to clarify how the polarization field controls the OER dynamic pathway at a molecular level. Here, electrochemical fingerprint tests were used, together with theoretical calculations, to systematically investigate the free energy change in oxo and hydroxyl intermediates on TiO-BaTiO core-shell nanowires (BTO@TiO) upon polarization in different pH environments.
View Article and Find Full Text PDFUsing the first principle calculations, we propose a boron and nitrogen cluster incorporated graphene system for efficient valley polarization. The broken spatial inversion symmetry results in high Berry curvature at and valleys of the hexagonal Brillouin zone in this semiconducting system. The consideration of excitonic quasiparticles within the approximation along with their scattering processes using the many-body Bethe-Salpeter equation gives rise to an optical gap of 1.
View Article and Find Full Text PDFRSC Adv
January 2025
Microelectronics Research Unit, Faculty of Information Technology and Electrical Engineering, University of Oulu P.O. Box 4500 FIN-90014 Oulu Finland.
In this study, the effect of feedstock concentration on the synthesis of WO nanostructures in a one-step hydrothermal process was investigated. According to our experiments, when titrating aqueous NaWO·2HO with HCl solutions of different concentrations to a constant pH of 1.5, after identical hydrothermal treatments at 180 °C, the morphology, crystal size and phase composition as well as the optical properties of the products could be tuned.
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