2 research outputs found

    The Digitalisation of the Economy and Higher Education

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    The purpose of this article is to analyse the digital economy in higher educational institutions of the EU, the USA and the Russian Federation. The study examines topical issues and directions of higher education transformation, in the context of creating a digital learning environment. A learning process model is designed for a higher educational institution. The model will help to obtain competencies that meet the requirements of a digital economy. There is a need to adapt the education system to changes in the labour market. The activities of educational institutions and public authorities should be coordinated to prepare the optimal number of specialists that will be in demand. Corporate and university education should be integrated. Higher educational institutions should focus on increasing digital and business literacy in students, continuous digital training and retraining of teachers. The research developments are universal in nature and might be applied both as part of managing IT-learning processes of individual educational institutions and in national (regional) practices

    An in silico investigation of 1,2,4-triazole derivatives as potential antioxidant agents using molecular docking, MD simulations, MM-PBSA free energy calculations and ADME predictions

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    In this study, we’ve performed computable studies of previously synthesized 1,2,4-triazole derivatives by virtual screening due to antioxidant activity. Six enzymes responsible for regulating oxidative stress were selected as key targets. One hundred and twelve compounds were subjected to semi-flexible molecular docking, which resulted in the selection of 23 substances based on binding energy for further ADME analysis. In addition, molecular dynamics studies of complexes with the best docking scores, reference complexes and apo-proteins were described in detail here. The results of 100 ns modeling (RMSD, RMSF, SASA, Rg, PCA) indicate great stability during the formation of complexes with our two potential compounds, as well as favorable binding energy, which was determined theoretically by means of the MM/PBSA method, thereby increase the likelihood of their acting as promising inhibitors of selected enzymes
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