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- W4362699792 endingPage "121723" @default.
- W4362699792 startingPage "121723" @default.
- W4362699792 abstract "Researchers are exploring the eutectic mixture because of their obvious great potential in various disciplines. Herein, authors have presented the DFT calculations, molecular docking and QSAR results for designed eutectic mixtures (EMs) using thiourea and resorcinol on taking different equivalent ratio. Authors have used Jakob et al. method to determine the melting temperature of the systems or EMs theoretically. Thermodynamic parameteres such as the free energy, enthalpy, and other energy of the EMs at room temperature are determined through DFT calculations using Gaussian. Authors have also calculated the physiochemical descriptors of various eutectic mixture based on DFT calculations. Further, molecular docking of the designed EMs is carried out to investigate their biological potential for inhibition of the Mpro of SARS-CoV-2." @default.
- W4362699792 created "2023-04-09" @default.
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- W4362699792 date "2023-07-01" @default.
- W4362699792 modified "2023-10-14" @default.
- W4362699792 title "Investigate the designing of eutectic mixture using DFT computation and evaluate their biological potency using molecular docking" @default.
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- W4362699792 doi "https://doi.org/10.1016/j.molliq.2023.121723" @default.
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