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Citation: TONG Jian-Bo, ZHOU Peng, ZHANG Sheng-Wan, LIANG Gui-Zhao, TIAN Fei-Fei, LI Mei-Ping, LI Sheng-Shi. QSAR Studies of Anti-HIV Drug HEPT Using 3D-HoVAIF[J]. Acta Physico-Chimica Sinica, ;2006, 22(06): 721-725. doi: 10.3866/PKU.WHXB20060615 shu

QSAR Studies of Anti-HIV Drug HEPT Using 3D-HoVAIF

1.
College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, P. R. China; College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China; Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing Municipality, Chongqing 400044, P. R. China

Received Date: 13 December 2005
Available Online: 31 May 2006

A newly developed three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structure of anti-HIV drug-34 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio) thymine (HEPT). After the structural characterization, the descriptors obtained were screened by stepwise multiple regression (SMR). The cumulative multiple correlation coefficient(R2cum), cumulative leave-one-out cross-validated(Q2cum, and standard error (SD) were R2cum=0.928, Q2cum =0.883, and SD= 0.43, respectively, which were all better than previous report (R2cum=0.911, Q2cum =0.863, and SD= 0.45). The result showed that the model had favorable stability and od prediction capability and the 3D-HoVAIF was applicable to the molecular structural characterization and biological activity prediction.
- Three-dimensional holographic vector of atomic interaction field (3D-HoVAIF);1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine(HEPT);Quantitative structure-activity relationship(QSAR);Anti-HIV drug
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