Antiviral activity of adamantane-containing nitrogen heterocycles and results of quantum chemical calculations

The antiviral activity of 17 adamantane containing nitrogenous heterocyclic compounds against the vaccinia virus in Vero cell culture was studied and the data obtained were compared with the results of ab initio quantum chemical calculations using the DFT method (density functional theory). By analyzing the calculated descriptors of the studied molecules, namely, the energy differences of the frontier molecular orbitals and dipole moments, as well as their antiviral activity data, a convenient method for pre-screening the least active compounds has been developed, which allows for the optimization of the search process for new biologically active substanses.

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