A theoretical analysis of the relationships between
 electronic structure and 
HIV-1 integrase inhibition and antiviral activity o
f a series of 
naphthyridinone derivatives

Javier Valdebenito-Gamboa; Juan S. GÃƒÂ³mez-Jeria

Abstract

A theoretical analysis of the relationships between electronic structure and HIV-1 integrase inhibition and antiviral activity o f a series of naphthyridinone derivatives

Author(s): Javier Valdebenito-Gamboa and Juan S. GÃÆÃÂ³mez-Jeria*

A Density Functional Theory study was carried out t o find relationships between the electronic structu re and antiviral activity, integrase inhibition and protei n binding effects in a series of naphthyridinone de rivatives. Statistically significant equations were obtained f or antiviral and integrase inhibition, and the corr esponding 2D pharmacophores were built. These pharmacophores can be employed to select the atoms for future synthes is of more active compounds. In the case of protein binding ef fects no statistically significant results were obt ained. For this last case it is suggested that the experimental num erical results correspond to different action mecha nisms.

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