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

Article Views Research reports

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.

Article DOI & Crossmark Data

DOI : https://doi.org/10.5281/zenodo.5171382

Article QR Code

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

Article Subject Details


Article Keywords Details



Article File

Full Text PDF




More Article by Mediterranean Journal of Pharmacy and Pharmaceutical Sciences

The perspective of covid-19 vaccines

The current covid-19 is now endemic on everycontinent and becomes the most challenging outbreaks over centuries, thus millions of people have been infected with the novel coronavir...

Mokhtar r. haman: a dedication to his memory

It is with more sorrow and tremendous sadness we remember the death of our colleague the libyan pharmacist, professor mokhtar ramadan haman, at his home in tripoli, libya after lon...

Phytochemical screening and structure elucidation of isolated compounds from convolvulus dorycnium plant originated from west of libya

Plants are an ancient source of medicine due to the presence of bioactive molecules of various compounds in their different parts. convolvulus dorycnium plant belongs to the family...

Evaluation of knowledge, attitude and practice of pharmacovigilance among libyan healthcare professionals

The aim of this study was to evaluate the knowledge, attitude, and practice of pharmacovigilance by healthcare professionals in benghazi. a structured questionnaire adapted from a ...