Dataset of curcumin derivatives for QSAR modeling of anti cancer against P388 cell line

Yum Eryanti; Adel Zamri; Neni Frimayanti; Unang Supratman; Tati Herlina

doi:10.1016/j.dib.2016.09.036

Dataset of curcumin derivatives for QSAR modeling of anti cancer against P388 cell line

Data Brief. 2016 Oct 3:9:573-578. doi: 10.1016/j.dib.2016.09.036. eCollection 2016 Dec.

Authors

Yum Eryanti¹, Adel Zamri¹, Neni Frimayanti¹, Unang Supratman², Tati Herlina²

Affiliations

¹ Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Riau, Pekan Baru, 26293 Indonesia.
² Department of Chemistry, Faculty of Mathematics and Natural Sciences, Padjadjaran University, Jalan Raya Bandung-Sumedang Km 21, Jatinangor 45363, Sumedang, Indonesia.

Abstract

The dataset of curcumin derivatives consists of 45 compounds (Table 1) with their anti cancer biological activity (IC₅₀) against P388 cell line. 45 curcumin derivatives were used in the model development where 30 of these compounds were in the training set and the remaining 15 compounds were in the test set. The development of the QSAR model involved the use of the multiple linear regression analysis (MLRA) method. Based on the method, r² value, r²(CV) value of 0.81, 0.67 were obtained. The QSAR model was also employed to predict the biological activity of compounds in the test set. Predictive correlation coefficient r² values of 0.88 were obtained for the test set.

Keywords: MLRA; Murine leukemia cell line; QSAR.