Investigate the designing of eutectic mixture using DFT computation and evaluate their biological potency using molecular docking

Researchers are exploring the eutectic mixture because of their obvious great potential in various disci-plines. 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 the-oretically. 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. (c) 2023 Elsevier B.V. All rights reserved.

Automated summary

This study explores the potential of eutectic mixtures in various disciplines. The authors conducted DFT calculations, molecular docking, and QSAR analysis of designed eutectic mixtures using different equivalent ratios. They determined the melting temperature of the systems or eutectic mixtures theoretically using the Jakob et al. method. The thermodynamic parameters of the eutectic mixtures at room temperature, such as free energy, enthalpy, and other energies, were determined through DFT calculations using Gaussian. The authors also calculated the physiochemical descriptors of various eutectic mixtures based on DFT calculations, and conducted molecular docking to investigate their biological potential in inhibiting the Mpro of SARS-CoV-2.