SYNTHESIS, BIOLOGICAL EVALUATION AND MOLECULAR MODELING INVESTIGATION OF SOME NEW BENZIMIDAZOLE ANALOGS AS ANTIVIRAL AGENTS

A set of heterocyclic benzimidazole derivatives bearing 1,3,5-triazine group with different substituents at C-2 and C-5 of the benzimidazole ring have been synthesized and evaluated for their antiviral activities against HSV-1. The structures of these compounds have been established by analytical data, IR spectra, NMR, and mass spectra. Compounds 8a and 8b proved to be the most active antiherpetic agents in this study, at EC50% concentrations of 2.9, 3.4 mg/ml, respectively. Computational evaluation of the quantum chemical descriptors such as hydrophobicity (log P), HOMO LUMO, and the gap energy, were calculated and correlated with the antiviral activity. The tested compounds showed proper degree of hydrophobicity ( 0.5 - 5). The HOMO-LUMO gap energy values of the tested compounds are comparable with the observed values for the antiviral drug, Acyclovir