Аннотация:
: Quantitative structure–activity relationship (QSAR)
study has been conducted on 36 terpene derivatives with
anticonvulsant activity in timed pentylenetetrazole (PTZ)
infusion test. QSAR models for anticonvulsant activity prediction of hydrazones and esters of some monocyclic/
bicyclic terpenoids were developed using simplex representation of molecular structure (SiRMS; informational
field [IF]) approach based on the SiRMS and the IF of
molecule. Four 2D partial least squares QSAR consensus
models were developed with the coefficient of determination for test sets R 0.62 test
2 > . Based on the established
QSAR models, we found that carvone and verbenone cores
possess the most significant contribution to antiseizure
action examined on the model of PTZ-induced convulsions
at 3 and 24 h after oral administration of terpene derivatives. Moreover, carbonyl and hydroxy group substitution
in terpenoid molecules followed by hydrazones and esters
formation leads to enhancement and prolongation of
antiseizure action due to the contribution of additional
molecular fragments. The presented QSAR models might
be utilized to predict anticonvulsant effect among terpene derivatives for their oral administration against
onset seizures.
