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[Quantitative structure-activity relationship study of tetrahydroimidazobenzodiazepinone anti-HIV drug using
Jian-bo Tong1, Gui-zhao Liang, Peng Zhou
1College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, China.
Aim:
To study the quantitative structure-activity relationship ( QSAR) of 23 tetrahydroimidazobenzodiazepinone (TIBO) as anti-HIV drug.
Methods:
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.
Results:
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.
Conclusion:
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.
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