Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach

LIFE SCIENCES

卷:262

Article

Belhassan, Assia¹  En-nahli, Fatima¹  Zaki, Hanane¹  Lakhlifi, Tahar¹  Bouachrine, Mohammed^1,2 

[1] Moulay Ismail Univ Meknes, Fac Sci, Mol Chem & Nat Subst Lab, Meknes, Morocco

[2] Sultan Moulay Sliman Univ, EST Khenifra, Benimellal, Morocco

关键词: Coronavirus;    COVID-19;    Imidazole;    Chloroquine;    Hydroxychloroquine;    Molecular docking;   

DOI  :  10.1016/j.lfs.2020.118469

来源: Elsevier

【 摘 要 】

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 No 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 p-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.

【 授权许可】

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