Russian Physics Journal

, Volume 62, Issue 4, pp 569–575 | Cite as

Quantum-Chemical Study of the Influence of Substitution on Anti-Virus Activity of Hydroxyl Substituted Benzaldehydes and Related Compounds

  • O. K. BazylEmail author
  • V. Ya. Artyukhov
  • G. V. Mayer
  • G. B. Tolstorozhev
  • M. V. Belkov
  • O. I. Shadyro

Using the wave functions of the quantum chemical INDO method, the molecular electrostatic potential (MESP) of hydroxyl substituted benzaldehydes and related compounds exhibiting the ability to inhibit the reproduction of the herpes simplex virus type I has been calculated. It has been established that the degree of biological activity correlates not only with the magnitude of the proton-acceptor capacity of the substituted, but also with the geometry of biologically active molecules. The correspondence between the MESP values of hydroxyl groups and the effectiveness of the inhibitory ability of the investigated substitutions has been established.


substituted benzaldehydes quantum chemical calculations of biomolecules molecular electrostatic potential (MESP) anti-virus activity 


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Authors and Affiliations

  • O. K. Bazyl
    • 1
    Email author
  • V. Ya. Artyukhov
    • 1
  • G. V. Mayer
    • 1
  • G. B. Tolstorozhev
    • 2
  • M. V. Belkov
    • 2
  • O. I. Shadyro
    • 3
  1. 1.National Research Tomsk State UniversityTomskRussia
  2. 2.B. I. Stepanov Institute of Physics of the National Academy of Sciences of BelarusMinskBelarus
  3. 3.Belarussian State UniversityMinskBelarus

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