QSAR Studies on Andrographolide Derivatives as α-Glucosidase Inhibitors
Andrographolide derivatives were shown to inhibit α-glucosidase. To investigate the relationship between activities and structures of andrographolide derivatives, a training set was chosen from 25 andrographolide derivatives by the principal component analysis (PCA) method, and a quantitative struct...
Main Authors: | , , , , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
MDPI AG
2010-03-01
|
Series: | International Journal of Molecular Sciences |
Subjects: | |
Online Access: | http://www.mdpi.com/1422-0067/11/3/880/ |
id |
doaj-1bdbf44c66994b68b4dfa507822460f4 |
---|---|
record_format |
Article |
spelling |
doaj-1bdbf44c66994b68b4dfa507822460f42020-11-24T23:16:16ZengMDPI AGInternational Journal of Molecular Sciences1422-00672010-03-0111388089510.3390/ijms11030880QSAR Studies on Andrographolide Derivatives as α-Glucosidase InhibitorsShaohui CaiJiaolin BaoGuoji LiHaibin LuoSichao HuangJun XuYuqiang WangAndrographolide derivatives were shown to inhibit α-glucosidase. To investigate the relationship between activities and structures of andrographolide derivatives, a training set was chosen from 25 andrographolide derivatives by the principal component analysis (PCA) method, and a quantitative structure-activity relationship (QSAR) was established by 2D and 3D QSAR methods. The cross-validation r2 (0.731) and standard error (0.225) illustrated that the 2D-QSAR model was able to identify the important molecular fragments and the cross-validation r2 (0.794) and standard error (0.127) demonstrated that the 3D-QSAR model was capable of exploring the spatial distribution of important fragments. The obtained results suggested that proposed combination of 2D and 3D QSAR models could be useful in predicting the α-glucosidase inhibiting activity of andrographolide derivatives. http://www.mdpi.com/1422-0067/11/3/880/andrographolideQSARα-glucosidaseHQSAR |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Shaohui Cai Jiaolin Bao Guoji Li Haibin Luo Sichao Huang Jun Xu Yuqiang Wang |
spellingShingle |
Shaohui Cai Jiaolin Bao Guoji Li Haibin Luo Sichao Huang Jun Xu Yuqiang Wang QSAR Studies on Andrographolide Derivatives as α-Glucosidase Inhibitors International Journal of Molecular Sciences andrographolide QSAR α-glucosidase HQSAR |
author_facet |
Shaohui Cai Jiaolin Bao Guoji Li Haibin Luo Sichao Huang Jun Xu Yuqiang Wang |
author_sort |
Shaohui Cai |
title |
QSAR Studies on Andrographolide Derivatives as α-Glucosidase Inhibitors |
title_short |
QSAR Studies on Andrographolide Derivatives as α-Glucosidase Inhibitors |
title_full |
QSAR Studies on Andrographolide Derivatives as α-Glucosidase Inhibitors |
title_fullStr |
QSAR Studies on Andrographolide Derivatives as α-Glucosidase Inhibitors |
title_full_unstemmed |
QSAR Studies on Andrographolide Derivatives as α-Glucosidase Inhibitors |
title_sort |
qsar studies on andrographolide derivatives as α-glucosidase inhibitors |
publisher |
MDPI AG |
series |
International Journal of Molecular Sciences |
issn |
1422-0067 |
publishDate |
2010-03-01 |
description |
Andrographolide derivatives were shown to inhibit α-glucosidase. To investigate the relationship between activities and structures of andrographolide derivatives, a training set was chosen from 25 andrographolide derivatives by the principal component analysis (PCA) method, and a quantitative structure-activity relationship (QSAR) was established by 2D and 3D QSAR methods. The cross-validation r2 (0.731) and standard error (0.225) illustrated that the 2D-QSAR model was able to identify the important molecular fragments and the cross-validation r2 (0.794) and standard error (0.127) demonstrated that the 3D-QSAR model was capable of exploring the spatial distribution of important fragments. The obtained results suggested that proposed combination of 2D and 3D QSAR models could be useful in predicting the α-glucosidase inhibiting activity of andrographolide derivatives. |
topic |
andrographolide QSAR α-glucosidase HQSAR |
url |
http://www.mdpi.com/1422-0067/11/3/880/ |
work_keys_str_mv |
AT shaohuicai qsarstudiesonandrographolidederivativesasaglucosidaseinhibitors AT jiaolinbao qsarstudiesonandrographolidederivativesasaglucosidaseinhibitors AT guojili qsarstudiesonandrographolidederivativesasaglucosidaseinhibitors AT haibinluo qsarstudiesonandrographolidederivativesasaglucosidaseinhibitors AT sichaohuang qsarstudiesonandrographolidederivativesasaglucosidaseinhibitors AT junxu qsarstudiesonandrographolidederivativesasaglucosidaseinhibitors AT yuqiangwang qsarstudiesonandrographolidederivativesasaglucosidaseinhibitors |
_version_ |
1725587940050993152 |