A Novel Peptidomimetic Compounds as HCV-NS3 Protease Inhibitors: Spectroscopic Analysis

The presented molecular modeling is utilized to innovate new peptidomimetic compounds. These proposed compounds are designed to act as HCV NS3 protease antiviral. The suggested antivirals are divided into two groups. The first group has hexapeptide (Glu-Asp-Val-Val-Cys-Cys) binding to cellulose monomer at positions 2, 3 or 6 while the second group has hexapeptide (Glu-Asp-Val-Val-Cys-Cys) binding to cellulose dimer at positions 2, 3, 6, 2', 3'or 6'. Semi- empirical PM3 quantum mechanical method is first utilized for optimization, then to calculate the vibrational spectra of these novel compounds. It is found that higher dipole moment (11.907 Debye) corresponds to the hexapeptide (Glu-Asp- Val-Val-Cys-Cys) binding to cellulose dimer at position 2' compound. Accordingly, calculation is repeated at HF/3- 21g**and B3LYP/3-21g** for such compound for verification.