Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (06): 721-725.doi: 10.3866/PKU.WHXB20060615

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

TONG Jian-Bo;ZHOU Peng;ZHANG Sheng-Wan;LIANG Gui-Zhao;TIAN Fei-Fei;LI Mei-Ping;LI Sheng-Shi   

  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:2005-12-13 Revised:2006-02-28 Published:2006-05-31
  • Contact: ZHANG Sheng-Wan;LI Sheng-Shi E-mail:zswan@sxu.edu.cn,zlli2662@163.com

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Abstract: 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 good prediction capability and the 3D-HoVAIF was applicable to the molecular structural characterization and biological activity prediction.

Key words: 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