Physical Properties and Biological Activity of Some Novel HCV NS3 Protease Inhibitors

Document Type : Original Article

Author

Biophysics Department, Faculty of Science, Cairo University, Giza, Egypt.

Abstract

Theoretical molecular modelling mimics the physical, chemical and biological properties and the behavior of molecules using classical and quantum theoretical methods. Egypt is considered the most infected region in the world with hepatitis C virus (HCV) especially genotype 4a. The most important target enzyme for HCV inhibition is non-structural 3 protease (NS3). Based on recent theoretical study, a possible potent inhibitor is a dimer cellulose with hexapeptide at position 6. In the present study, the physical properties and biological activity of suggested novel NS3 protease inhibitors for Egyptian genotype 4 are calculated using Parametrization method 3(PM3). These inhibitors are divided into two series. The first series is the dimer cellulose with hexapeptide modifications using β-amino acids, mix of α- and β-amino acids, α-ketoacids or phenyl acyl sulfonamide. The second series consists of a monomer cellulose instead of dimer cellulose with the same modifications in the hexapeptide sequences. Results show that, the two compounds with α-ketoacids in the first and second series have better physical properties as well as nearly similar biological activity compared to the recently studied inhibitor without any modifications.

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History

  • Receive Date: 03 May 2018
  • Revise Date: 18 June 2018
  • Accept Date: 19 June 2018

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