Docking Study of New Ortho-Phenylenediamine
Derivatives as COVID-19 Protease Inhibitors
Volume 5 - Issue 2
Abdul M Gbaj1*, Nisreen H Meiqal1, Inass A Sadawe1, Salah M Bensaber1, Abdulathim A A Alshoushan2, Massaud
Salem Maamar3 and Anton Hermann4
- 1Department of Medicinal Chemistry, Faculty of Pharmacy, University of Tripoli, Libya
- 2Food and Drug Control Centre (LFDA), Tripoli, Libya
- 3Department of Zoology, Faculty of Science, Tripoli University, Libya
- 4Department of Biosciences, University of Salzburg, Salzburg, Austria
Received: March 29, 2020; Published: June 16, 2020
*Corresponding author: Abdul M Gbaj, Associate Professor of Genetics and Biochemistry, Department of Medicinal Chemistry, Faculty
of Pharmacy, University of Tripoli, Libya
DOI: 10.32474/LOJMS.2020.05.000207
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Abstract
A series of new ortho-phenylenediamine derivatives were designed. The crystal structure of the main protease monomer was
used as a target protein for molecular docking of ortho- phenylenediamine derivatives and a protein-ligand interaction analysis was
performed using Auto Dock 4.2 software. Based on the docking score and after additional three-dimensional similarity analysis,
NHM7 [(10,10’-((1E,1’E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(anthracen-9(8aH)-one)] had the highest
binding energy. The calculated binding energy of ortho- phenylenediamine indicated effective binding of the proposed inhibitors to
COVID-19 proteinase.
Keywords: Coronavirus; severe acute respiratory syndrome; covid-19 protease inhibitors; lopinavir; n3 inhibitor; molecular
docking
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