An Analysis of the Electronic Structure of an Imidazo [1,2-a] Pyrrolo [2,3-c] Pyridine Series and Their Anti-Bovine Viral Diarrhea Virus Activity.

ABSTRACT

The aim of this study was to analyze the relationship between electronic structure and anti Bovine Viral Diarrhea Virus activity in a series of imidazo[1,2-a] pyrrolo [2,3-c]pyridine derivatives. The electronic structure and the local atomic reactivity indices were obtained with density functional theory at the B3LYP/6-31G (d,p) level. A statistically significant equation (n=15, R=0.90, R2=0.82, adj R2=0.77, F(3,11)=16.60 (p<0.0002), outliers>2σ=0, SD=0.29) relating the variation of the antiviral activity with the variation of the electrondonor and electron-acceptor properties of three atoms was obtained. The variation of antiviral potency is orbital-controlled. A partial antiviral pharmacophore is proposed.