The Herpesviridae family encompasses many different double-stranded DNA viruses, of which only eight affect humans. As the current drugs on the market are only active against a few of the herpes viruses, it is strongly desirable to research, develop, and test a broader spectrum antiviral medication having a higher activity against most or all of the human strands of herpes. In this work, current state-of-the-art quantum chemical computational approaches (M06-2X versus M11) are employed to investigate the mechanism of action of a recently developed antiviral medication (PNU-183792, developed by Pharmacia Corp.) on single DNA bases, single base pairs, and corresponding intercalated configurations. While a previous computational study performed at molecular dynamics and docking levels hypothesized the inhibition mechanism of the drug with respect to the viral DNA polymerase, the knowledge gained from the current investigation performed at higher accuracy computational level will greatly aid in future works devoted to fully describe the mechanism of PNU-like molecules. Such a detailed investigation will allow comparing the proposed mechanisms to those of less efficient species in the attempt of guiding the development and engineering of novel drugs.

Action of a broad spectrum antiviral medication against human herpes: A quantum chemical investigation

247th National Meeting (2014)

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