20 research outputs found

    Synthesis and investigations of reactive properties, photophysical properties and biological activities of a pyrazole-triazole hybrid molecule

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    © 2022In this work, we report the synthesis, spectroscopic characterization, reactivity study, photophysical properties and evaluation of α-glucosidase inhibitory activity pyrazole-triazole hybrid molecule. Reactive properties of the title compound have been investigated using density functional theory (DFT) calculations. Local reactive descriptors such as condensed versions of Fukui functions and Molecular electrostatic potential were used to predict the chemical reactivity. Further, the influence of solvents on the photophysical properties was investigated by using Time independent Density Functional Theory (TDDFT) calculations. In addition, the in vitro anti-diabetic activity against α-glucosidase enzyme revealed that the title compound has α-glucosidase inhibitory activity with IC50 value of 43.92 µg/mL. Molecular docking studies were carried out to understand the binding mechanism of the title compound in the active site of the α-glucosidase enzyme. The stability of the protein-ligand complex was validated by Molecular Dynamics (MD) simulations and Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) analysis

    Prediction of Solar Energy Potential with Artificial Neural Networks

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    The energy requirements have been met from fossil fuels since the early 1800s. Considering the environmental awareness and limited fossil resources, using renewable energy resources are compulsory to meet the increasing energy demand. Solar and wind energy, biofuels, and natural gas are leading ones. Solar energy is an effective and clean energy source compared in terms of sustainability, reliability, and economy. In the maritime sector, eco-friendly and sustainable qualities are sought in all of the efforts to reduce costs. Therefore, in many maritime fields, solar energy is used as an alternative energy source. The purpose of this study is achieving maximum efficiency from solar panels by using optimization technique. The energy estimation was performed by artificial neural networks method on solar panels based on weather changes in Izmir Gulf. The results are compared with the "Renewable Energy General Administration" data of Turkey. As a result, the obtained data will be informative to the researcher who will study solar energy's maritime applications. Besides, this study will be a possible source to make comparisons with similar solar energy studies
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