[Quantitative structure-activity relationship study of tetrahydroimidazobenzodiazepinone anti-HIV drug using three-dimensional holographic vector of atomic interaction field].
OBJECTIVE
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.


CONCLUSIONS
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.
Tong
Jian-bo
JB
College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, China.
Liang
Gui-zhao
GZ
Zhou
Peng
P
Zhang
Sheng-wan
SW
Zeng
Hi
H
Li
Mei-ping
MP
Li
Zhi-liang
ZL
D000465:Algorithms; D019380:Anti-HIV Agents / Q000737:chemistry*; D001569:Benzodiazepines / Q000737:chemistry*; D006696:Holography / Q000379:methods*; D007093:Imidazoles / Q000737:chemistry*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
C476867:4,5,6,7-tetrahydroimidazo-(4,5,1- jk)(1,4)benzodiazepin-2 (1 H)-one; D019380:Anti-HIV Agents; D007093:Imidazoles; D001569:Benzodiazepines