Quantitative structure-activity relationship study of tetrahydroimidazobenzodiazepinone anti-HIV drug using three-dimensional holographic vector of atomic interaction field / 药学学报
Acta Pharmaceutica Sinica
;
(12): 654-658, 2006.
Article
in Chinese
| WPRIM
| ID: wpr-294965
ABSTRACT
<p><b>AIM</b>To study the quantitative structure-activity relationship ( QSAR) of 23 tetrahydroimidazobenzodiazepinone (TIBO) as anti-HIV drug.</p><p><b>METHODS</b>A 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.</p><p><b>RESULTS</b>The 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.</p><p><b>CONCLUSION</b>Satisfactory 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.</p>
Full text:
Available
Index:
WPRIM (Western Pacific)
Main subject:
Benzodiazepines
/
Algorithms
/
Holography
/
Models, Molecular
/
Chemistry
/
Anti-HIV Agents
/
Quantitative Structure-Activity Relationship
/
Imidazoles
/
Methods
Type of study:
Prognostic study
Language:
Chinese
Journal:
Acta Pharmaceutica Sinica
Year:
2006
Type:
Article
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