Antimalarial phytochemicals as inhibitors against COVID-19 ACE2 receptor: Computational screening

Quinine, artemisinin, febrifugine, brusatol, chaparrin tehranolide, glaucarubin, sergeoliden, and yingzhaosu A, nine antimalarial phytochemicals, were the focus of an in-silico analysis aimed at discovering new therapeutic molecules against COVID-19 infection. The screening of these molecules includ...

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Bibliographic Details
Published in:Notulae scientia biologicae 2021-04, Vol.13 (2), p.10835
Main Authors: BENSLAMA, Ouided, MANSOURI, Nedjwa, ARHAB, Rabah
Format: Article
Language:English
Subjects:
ACE2
Angiotensin
Angiotensin-converting enzyme 2
antimalarial phytochemicals
Aromatic compounds
Artemisinin
Chloroquine
Computer applications
Coronaviruses
COVID-19
Crystallization
Hydrogen bonds
Hydrophobicity
Molecular docking
Peptidyl-dipeptidase A
Pharmacokinetics
Pharmacology
pharmacophore
Phytochemicals
Quinine
Receptors
SARS-Cov-2
Screening
Viral diseases
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Summary:Quinine, artemisinin, febrifugine, brusatol, chaparrin tehranolide, glaucarubin, sergeoliden, and yingzhaosu A, nine antimalarial phytochemicals, were the focus of an in-silico analysis aimed at discovering new therapeutic molecules against COVID-19 infection. The screening of these molecules included a molecular docking approach within the Angiotensin-converting enzyme-2 (ACE2) receptor. In addition, drug-likeness, ADMET analysis and pharmacophore mapping have been performed. The result of the docking process was based on the energy binding values as well as the number and type of interactions established with the receptor active site residues, which were compared with those of co-crystallized ligand and chloroquine. Febrifugine showed the most interesting energetic and interactive activities that were closer to the reference molecule and better than those of chloroquine. Whereas artemisinin has produced results that are the closest to those of chloroquine. Similarly, drug-likeness and ADMET analysis have shown that febrifugine and artemisinin check most of the filters and pharmacokinetic properties required for the choice of an effective therapeutic molecule. A pharmacophore model was designed on the basis of a training set consisting of the most relevant molecules; it has one metal ligator cum hydrophobic region cum hydrogen bond acceptor, one hydrogen bond acceptor cum metal ligator and one hydrophobic aromatic ring. This model is proposed to be used for the in-silico discovery of new therapeutic molecules against coronavirus.
ISSN:2067-3205
2067-3264
DOI:10.15835/nsb13210835