Proposal and evaluation of a new norm index-based QSAR model to predict pEC<sub>50</sub> and pCC<sub>50</sub> activities of HEPT derivatives

Kanwal Shahid; Qiang Wang; Qingzhu Jia; Lei Li; Xue Cui; Shuqian Xia; Peisheng Ma

doi:10.1016/j.cjche.2016.04.010

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Proposal and evaluation of a new norm index-based QSAR model to predict pEC₅₀ and pCC₅₀ activities of HEPT derivatives

第25届中国过程控制会议专栏 | Updated：2026-01-06

- Proposal and evaluation of a new norm index-based QSAR model to predict pEC₅₀ and pCC₅₀ activities of HEPT derivatives
- Chinese Journal of Chemical Engineering Vol. 24, Issue 10, Pages: 1464-1469(2016)
- Affiliations：
  
  1. 2 School of Marine and Environment Science, Tianjin University of Science and Technology, 13 St. TEDA,Tianjin,China,300457
  2. 3 School of Chemical Engineering and Technology, Tianjin University,Tianjin,China,300072
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2016.04.010
  CLC：
- Published：2016
- Accepted：
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and pCC
DOI：

and pCC DOI： 10.1016/j.cjche.2016.04.010.

摘要

Abstract

The search and development of anti-HIV drugs is currently one of themost urgent tasks of pharmacological studies. In this work

a quantitative structure-activity relationship (QSAR) model based on some new norm indexes

was obtained to a series ofmore than 150 HEPT derivatives (1-[(2-hydroxyethoxy)methyl

]

-6-(phenylthio)thymine) to find their pEC

(the required effective concentration to achieve 50% protection ofMT-4 cells against the cytopathic effect of virus) and pCC

(the required cytotoxic concentration to reduce visibility of 50% mock infected cell) activities. The model efficiencies were then validated using the leave-one-out cross validation (LOO-CV) and yrandomization test. Results indicated that this new model was efficient and could provide satisfactory results for prediction of pEC

and pCC

with the higher R

train

and the higher R

test

. By using the leverage approach

the applicability domain of this model was further investigated and no response outlier was detected for HEPT derivatives involved in this work. Comparison results with reference methods demonstrated that this new method c

ould result in significant improvements for predicting pEC

and pCC

of anti-HIV HEPT derivatives. Moreover

results shown in this present study suggested that these two absolutely different activities pEC

and pCC

of anti-HIV HEPT derivatives could be predicted well with a totally similar QSAR model

which indicated that this model might have the potential to be further utilized for other biological activities of HEPT derivatives.

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Proposal and evaluation of a new norm index-based QSAR model to predict pEC50 and pCC50 activities of HEPT derivatives

DOI：10.1016/j.cjche.2016.04.010

摘要

Abstract

关键词

Keywords

references

Proposal and evaluation of a new norm index-based QSAR model to predict pEC₅₀ and pCC₅₀ activities of HEPT derivatives