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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| Format: | Article |
| Language: | English |
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Society of Land Measurements and Cadastre from Transylvania (SMTCT)
2021-04-01
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| Series: | Notulae Scientia Biologicae |
| Subjects: | |
| Online Access: | https://www.notulaebiologicae.ro/index.php/nsb/article/view/10835 |
| _version_ | 1828359187779813376 |
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| author | Ouided BENSLAMA Nedjwa MANSOURI Rabah ARHAB |
| author_facet | Ouided BENSLAMA Nedjwa MANSOURI Rabah ARHAB |
| author_sort | Ouided BENSLAMA |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-14T03:39:10Z |
| format | Article |
| id | doaj.art-f9623449955f4b3993c7fdbb65f8ce29 |
| institution | Directory Open Access Journal |
| issn | 2067-3205 2067-3264 |
| language | English |
| last_indexed | 2024-04-14T03:39:10Z |
| publishDate | 2021-04-01 |
| publisher | Society of Land Measurements and Cadastre from Transylvania (SMTCT) |
| record_format | Article |
| series | Notulae Scientia Biologicae |
| spelling | doaj.art-f9623449955f4b3993c7fdbb65f8ce292022-12-22T02:14:37ZengSociety of Land Measurements and Cadastre from Transylvania (SMTCT)Notulae Scientia Biologicae2067-32052067-32642021-04-0113210.15835/nsb13210835Antimalarial phytochemicals as inhibitors against COVID-19 ACE2 receptor: Computational screeningOuided BENSLAMA0Nedjwa MANSOURI1Rabah ARHAB2 Laboratory of natural substances, biomolecules and biotechnological applications, Department of Natural and Life Sciences, Larbi Ben M’Hidi University, Oum El Bouaghi Laboratory of natural substances, biomolecules and biotechnological applications, Department of Natural and Life Sciences, Larbi Ben M’Hidi University, Oum El Bouaghi Laboratory of natural substances, biomolecules and biotechnological applications, Department of Natural and Life Sciences, Larbi Ben M’Hidi University, Oum El BouaghiQuinine, 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.https://www.notulaebiologicae.ro/index.php/nsb/article/view/10835ACE2antimalarial phytochemicalsCOVID-19molecular dockingpharmacophoreSARS-Cov-2 |
| spellingShingle | Ouided BENSLAMA Nedjwa MANSOURI Rabah ARHAB Antimalarial phytochemicals as inhibitors against COVID-19 ACE2 receptor: Computational screening Notulae Scientia Biologicae ACE2 antimalarial phytochemicals COVID-19 molecular docking pharmacophore SARS-Cov-2 |
| title | Antimalarial phytochemicals as inhibitors against COVID-19 ACE2 receptor: Computational screening |
| title_full | Antimalarial phytochemicals as inhibitors against COVID-19 ACE2 receptor: Computational screening |
| title_fullStr | Antimalarial phytochemicals as inhibitors against COVID-19 ACE2 receptor: Computational screening |
| title_full_unstemmed | Antimalarial phytochemicals as inhibitors against COVID-19 ACE2 receptor: Computational screening |
| title_short | Antimalarial phytochemicals as inhibitors against COVID-19 ACE2 receptor: Computational screening |
| title_sort | antimalarial phytochemicals as inhibitors against covid 19 ace2 receptor computational screening |
| topic | ACE2 antimalarial phytochemicals COVID-19 molecular docking pharmacophore SARS-Cov-2 |
| url | https://www.notulaebiologicae.ro/index.php/nsb/article/view/10835 |
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