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

Abstract| Introduction| Materials and Methods| Results and Discussion| Conclusion| Acknowledgement| References|