tetano
Editor, Senior Moderator
Life Sci
. 2020 Sep 18;118469.
doi: 10.1016/j.lfs.2020.118469. Online ahead of print.
Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach
Assia Belhassan[SUP] 1 [/SUP], Fatima En-Nahli[SUP] 1 [/SUP], Hanane Zaki[SUP] 1 [/SUP], Tahar Lakhlifi[SUP] 1 [/SUP], Mohammed Bouachrine[SUP] 2 [/SUP]
Affiliations
Abstract
Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7-chloro-4-aminoquinoline against novel Coronavirus (SARS-CoV-2). In this study, we carried out a docking study of these molecules in the active site of SARS-CoV-2 main protease. The result indicate that Molecules N? 3, 7 and 14 have more binding energy with SARS-CoV-2 main protease recently crystallized (pdb code 6LU7) in comparison with the other imidazole derivatives and the two drug; Chloroquine and hydroxychloroquine. Because of the best energy of interaction, these three molecules could have the most potential antiviral treatment of COVID-19 than the other studied compounds. The structures with best affinity in the binding site of the protease have more than 3 cycles and electronegative atoms in the structure. This may increase the binding affinity of these molecules because of formation of π-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme. So, compounds with more cycles and electronegative atoms could have a potent inhibition of SARS-CoV-2 main protease.
Keywords: COVID-19; Chloroquine; Coronavirus; Hydroxychloroquine; Imidazole; Molecular docking.
. 2020 Sep 18;118469.
doi: 10.1016/j.lfs.2020.118469. Online ahead of print.
Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach
Assia Belhassan[SUP] 1 [/SUP], Fatima En-Nahli[SUP] 1 [/SUP], Hanane Zaki[SUP] 1 [/SUP], Tahar Lakhlifi[SUP] 1 [/SUP], Mohammed Bouachrine[SUP] 2 [/SUP]
Affiliations
- PMID: 32956664
- DOI: 10.1016/j.lfs.2020.118469
Abstract
Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7-chloro-4-aminoquinoline against novel Coronavirus (SARS-CoV-2). In this study, we carried out a docking study of these molecules in the active site of SARS-CoV-2 main protease. The result indicate that Molecules N? 3, 7 and 14 have more binding energy with SARS-CoV-2 main protease recently crystallized (pdb code 6LU7) in comparison with the other imidazole derivatives and the two drug; Chloroquine and hydroxychloroquine. Because of the best energy of interaction, these three molecules could have the most potential antiviral treatment of COVID-19 than the other studied compounds. The structures with best affinity in the binding site of the protease have more than 3 cycles and electronegative atoms in the structure. This may increase the binding affinity of these molecules because of formation of π-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme. So, compounds with more cycles and electronegative atoms could have a potent inhibition of SARS-CoV-2 main protease.
Keywords: COVID-19; Chloroquine; Coronavirus; Hydroxychloroquine; Imidazole; Molecular docking.