Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations

Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations

Structure−activity relationships for hydroxychloroquine compound and its derivatives resulted in a potent antiviral activity. Where hydroxychloroquine derivatives showed an apparent efficacy against coronavirus related pneumonia. For this reason, the current study is focused on the structural proper...

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Bibliographic Details
Main Authors: Olfa Noureddine, Noureddine Issaoui, Mouna Medimagh, Omar Al-Dossary, Houda Marouani
Format: Article
Language:English
Published: Elsevier 2021-03-01
Series:Journal of King Saud University: Science
Subjects:
DFT method
Structural analysis
HOMO-LUMO
MEP
Molecular docking calculations
Online Access:http://www.sciencedirect.com/science/article/pii/S1018364720304481

Internet

http://www.sciencedirect.com/science/article/pii/S1018364720304481

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