Mediterranean Journal Of Pharmacy And Pharmaceutical Sciences

In silico studies of 2-(4-(aminomethyl)phenyl)isoindoline-1,3-dione schiff base derivatives as potential inhibitors against main protease covid-19 enzyme

  • Authors Details :  
  • Areej A. Al Amara,  
  • Omran N. Fhid,  
  • Inass A. Sadawe,  
  • Nisreen H. Meiqal,  
  • Salah M. Bensaber,  
  • Massoud S. Maamar,  
  • Anton Hermann,  
  • Abdul M. Gbaj

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The 2019 coronavirus (COVID-19) pandemic is spreading worldwide, with a spectacular increase in death missing any effective therapeutic treatment up to now. Molecular docking is a recognized computational tool to assist in early drug discovery and development. Molecular docking analysis was carried out using 2-(4-(aminomethyl)phenyl)isoindoline-1,3-dione Schiff base conjugates with SARS-CoV-2 protease enzyme and COVID-19 main protease in apo form 6M03). The compounds with the best normalized docking scores to protease enzyme (6LU7) were ARG3 (-8.1 kcal/mole), ARG7 (-8.1 kcal/mole) and ARG6 (-8.0 kcal/mole). The best docking ligands for main protease in apo form (6M03) were ARG7 (-8.7 kcal/mole), ARG6 (-8.6 kcal/mole) and ARG3 (-8.4 kcal/mole). The structural similarity between these conjugates inspired us to perform in silico studies to check their possible binding interactions with essential SARS-CoV-2 proteins. These studies provide insight into the potential binding between Schiff base derivatives and SARS-CoV-2 proteins to provide an insight for finding an effective therapy. Finally, ADMET calculations were performed for the Schiff base compounds to predict their pharmacokinetic profiles.

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