Fadel, F ZTchouar, NBelaidi, SSoualmia, FOukil, OOuadah, K2023-05-292023-05-292021-05-01F Z. Fadel1, N. Tchouar1, S. Belaidi2,*, F. Soualmia1, O. Oukil1, K. Ouadah1,COMPUTATIONAL SCREENING AND QSAR STUDY ON A SERIES THEOPHYLLINE DERIVATIVES AS ALDH1A1 INHIBITORS .Journal of Fundamental and Applied Sciences.VOL10 N03.01/07/2017.university of el oued [visited in ../../….]. available from [copy the link here]1112 9867http://dspace.univ-eloued.dz/handle/123456789/24924ArticleIn the present study, we explored a series of molecules with anticancer activity, so that qualitative and quantitative studies of the structure-activity relationship (SAR/QSAR) were performed on seventeen theophylline derivatives. These are inhibitors of ALDH1A1. The present study shows the importance of quantum chemical descriptors, constitutional descriptors and hydrophobicity to develop a better QSAR model, whose studied descriptors are LogP, MW, Pol, MR, S, V, HE, DM, EHOMO and ELUMO. A multiple linear regression (MLR) and artificial neural networks (ANN) procedure was used to design the relationships between molecular descriptors and the inhibition of ALDH1A1 by theophylline derivatives. The validation and good quality of the QSAR model are confirmed by a strong correlation between experimental and predicted activityenTheophylline; ALDH1A1 inhibitor; SAR; QSAR; ANN; MLR.Article