1.Quantitative structure-activity relationship study of tetrahydroimidazobenzodiazepinone anti-HIV drug using three-dimensional holographic vector of atomic interaction field.
Jian-bo TONG ; Gui-zhao LIANG ; Peng ZHOU ; Sheng-wan ZHANG ; Hi ZENG ; Mei-ping LI ; Zhi-liang LI
Acta Pharmaceutica Sinica 2006;41(7):654-658
AIMTo study the quantitative structure-activity relationship ( QSAR) of 23 tetrahydroimidazobenzodiazepinone (TIBO) as anti-HIV drug.
METHODSA newly developed three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structure of anti-HIV drug-23 TIBO, a partial least square regression (PLS) model was built.
RESULTSThe obtained model with the cumulative multiple correlation coefficient (Rcum(2)), cumulative cross-validated (Qcum(2)) and standard error of estimation (SD) were Rcum(2) = 0. 824, Qcum(2) = 0.778 and SD = 0.56, respectively. The model had favorable estimation stability and good prediction capabilities.
CONCLUSIONSatisfactory results showed that 3D-HoVAIF with definite physic-chemical meanings and easy structural interpretation for structural characterization could preferably express information related to biological activity of TIBO.
Algorithms ; Anti-HIV Agents ; chemistry ; Benzodiazepines ; chemistry ; Holography ; methods ; Imidazoles ; chemistry ; Models, Molecular ; Quantitative Structure-Activity Relationship
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