| Titre : | Molecular docking analysis of selected plant-based compounds for inhibition of SARS CoV 2 main protease | | Type de document : | texte manuscrit | | Auteurs : | Taha Chegma, Auteur ; Nawal Adi, Auteur ; Mohamed Yousfi, Directeur de thèse ; Abderrahmane Linani, Directeur de thèse | | Editeur : | Laghouat : Université Amar Telidji - Département des sciences de la matière | | Année de publication : | 2021 | | Importance : | 32 p. | | Format : | 27 cm. | | Accompagnement : | 1 disque optique numérique (CD-ROM) | | Note générale : | Option : Applied organic chemistry (Chimie organique appliquée) | | Langues : | Anglais | | Mots-clés : | In silico Autodock4 Docking Protein, ligand Amarrage Protéines SARS CoV | | Résumé : | The novel coronavirus is the pandemic of the 21st century, infects the lungs and causes the severe acute respiratory syndrome. It spreads quickly through any near contact with an infected person or surface. The aim of this work is to inhibit three protease: 5RUD, 5RUN and 5RUE by essential oils in silico. Using molecular docking, byAutodock4 programs, to understand the inhibition mechanism and the involved interactions inside the active site we used discovery studio for the results treatment, the minimum energy value was used to validate the docking results. The obtained results show that the Ligustillid, the α-Terpineol, the Cedrol, the Eugenol, the α-Cadinol ,the β-Eudesmol best inhibitors to proteases covid-19. |
Molecular docking analysis of selected plant-based compounds for inhibition of SARS CoV 2 main protease [texte manuscrit] / Taha Chegma, Auteur ; Nawal Adi, Auteur ; Mohamed Yousfi, Directeur de thèse ; Abderrahmane Linani, Directeur de thèse . - Laghouat : Université Amar Telidji - Département des sciences de la matière, 2021 . - 32 p. ; 27 cm. + 1 disque optique numérique (CD-ROM). Option : Applied organic chemistry (Chimie organique appliquée) Langues : Anglais | Mots-clés : | In silico Autodock4 Docking Protein, ligand Amarrage Protéines SARS CoV | | Résumé : | The novel coronavirus is the pandemic of the 21st century, infects the lungs and causes the severe acute respiratory syndrome. It spreads quickly through any near contact with an infected person or surface. The aim of this work is to inhibit three protease: 5RUD, 5RUN and 5RUE by essential oils in silico. Using molecular docking, byAutodock4 programs, to understand the inhibition mechanism and the involved interactions inside the active site we used discovery studio for the results treatment, the minimum energy value was used to validate the docking results. The obtained results show that the Ligustillid, the α-Terpineol, the Cedrol, the Eugenol, the α-Cadinol ,the β-Eudesmol best inhibitors to proteases covid-19. |
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Molecular docking analysis of selected plant-based compounds for inhibition of SARS CoV 2 main protease
