Investigate the designing of eutectic mixture using DFT computation and evaluate their biological potency using molecular docking
Journal of Molecular Liquids
; 381, 2023.
Article
in English
| Scopus | ID: covidwho-2302026
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. © 2023 Elsevier B.V.
Full text:
Available
Collection:
Databases of international organizations
Database:
Scopus
Type of study:
Experimental Studies
Language:
English
Journal:
Journal of Molecular Liquids
Year:
2023
Document Type:
Article
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