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.
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Date
2014-09
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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.
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Keywords
Imidazo [1,2-a] pyrrolo [2,3-c] pyridine derivatives, bovine viral diarrhea virus, quantitative structure-activity relationships
Citation
Gómez-Jeria Juan S. 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. British Microbiology Research Journal. 2014 Sept; 4(9): 968-987.