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Identification of promising dipeptidyl peptidase-4 and protein tyrosine phosphatase 1B inhibitors from selected terpenoids through molecular modeling.

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.

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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.

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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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