Abstract A formal analysis of the relationships between electronic structure and inhibition of the Botulinum neurotoxin serotype A by a series of derivatives possessing an 8-hydroxyquinoline core was carried out. The wave functions were calculated at the B3LYP/6-31G(d,p) level after full geometry optimization. A statistically significant equation relating five specific local atomic indices with inhibitory capacity was obtained. The variation of the inhibitory ability seems to be orbital-controlled. From the analysis of the resulting equation, a partial inhibitory pharmacophore was built, summarizing those atomic sites that could be substituted to obtain molecules with enhanced inhibitory capability.
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