Antiviral activity of epoxyisoindole derivatives on the results of quantum chemical calculations

The antiviral activity of 12 nitrogenand oxygen-containing heterocyclic compounds was studied by screening against the vaccinia virus in Vero cell culture and the data obtained were compared with the results of ab initio quantum chemical calculations using the DFT (density functional theory) method. The index of selectivity was found to be contingent upon the toxicity of the compounds under study. Compounds containing a 2,3-dichlorobenzyl group were found to be more toxic and unpromising as antiviral compounds. In addition, biological testing showed that (E)-azomethines containing a fragment of 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole showed no antiviral activity. Compounds derived from vanillin and vanillal have proved to be the most promising in relation to the smallpox vaccine virus. The method of preliminary quantum chemical modeling can make it possible to identify unpromising, low-activity structures even at the planning stage of work on the synthesis and bioscreening of new chemical compounds.