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
Noureddine et al.
, Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid..
, Journal of King Saud University - Science, doi:10.1016/j.jksus.2020.101334
In silico analysis of hydroxychloroquine and hydroxychloroquine sulfate predicting that hydroxychloroquine sulfate is more stable and effective for COVID-19.
Noureddine et al., 6 Jan 2021, peer-reviewed, 5 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
Abstract: Journal of King Saud University – Science 33 (2021) 101334
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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
Olfa Noureddine a, Noureddine Issaoui a,⇑, Mouna Medimagh a, Omar Al-Dossary b,⇑, Houda Marouani c
University of Monastir, Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, Monastir 5079, Tunisia
Department of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh 11451, Saudi Arabia
University of Carthage, Laboratory of Chemistry of Materials (LR13ES08), Faculty of Sciences of Bizerte, 7021, Tunisia
a r t i c l e
i n f o
Received 5 December 2020
Revised 21 December 2020
Accepted 25 December 2020
Available online 6 January 2021
Molecular docking calculations
a b s t r a c t
Structureactivity 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 properties
of hydroxychloroquine and hydroxychloroquine sulfate. Optimized structures of these molecules have
been reported by using DFT method at B3LYP/6-31G* level of theory. The geometric were determined
and compared with the experimental crystal structure. The intra and intermolecular interactions which
exist within these compounds are analyzed by different methods namely the topological analysis AIM,
ELF and the reduced gradient of the density. These approaches make it possible in particular to study
the properties of hydrogen bonds. The highest occupied molecular orbital and the lowest unoccupied
molecular orbital energy levels are constructed and the corresponding frontier energy gaps are determined to realize the charge transfer within the molecule. The densities of state diagrams were determined to calculate contributions to the molecular orbitals. The molecular electrostatic potential
surfaces are determined to give a visual representation of charge distribution of these ligands and to provide information linked to electrophilic and nucleophilic sites localization. Finally, these derivatives were
evaluated for the inhibition of COVID-19 activity by using the molecular docking method.
Ó 2021 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access
article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
Over the past two decades, several infectious diseases caused by
various viruses have occurred frequently, what affecting not only
the life of human beings, but also affecting national security and
stability. At the beginning of the year, Coronavirus disease 2019
namely COVID-19 is a contagious disease caused by a novel strain
of beta-coronavirus called SARS-CoV-2 or 2019-nCoV (Huang et al.,
2019) that had never been known in humans before. This new
⇑ Corresponding authors.
E-mail addresses: firstname.lastname@example.org (N. Issaoui), email@example.com
Peer review under responsibility of King Saud University.
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