Quantitative structure-activity relationship study of tetrahydroimidazobenzodiazepinone anti-HIV drug using three-dimensional holographic vector of atomic interaction field / 药学学报

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>