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

Autor:	V. Ya. Artyukhov, O. K. Bazyl, Georgy V. Mayer, Oleg I. Shadyro, M. V. Belkov, G. B. Tolstorozhev
Rok vydání:	2019
Předmět:	010302 applied physics Quantum chemical Anti virus 010308 nuclear & particles physics Stereochemistry Chemistry 0103 physical sciences General Physics and Astronomy Molecule Biological activity 01 natural sciences
Zdroj:	Russian Physics Journal. 62:569-575
ISSN:	1573-9228 1064-8887
DOI:	10.1007/s11182-019-01748-2
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c2b5e7ff626611b4a839d50b1c8c1a79 https://doi.org/10.1007/s11182-019-01748-2 Zobrazit plný text záznamu Full text from SpringerLink