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

Abstract

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.