Hassan BADAOUI, Yassıne KOUBI, Youness MOUKHLISS, Khalil EL KHATABİ, Mohamed OUABANE, M'barek CHOUKRAD, Mohammed Aziz AJANA, Abdelouahid SBAİ, Tahar LAKHLIFI, Mohammed BOUACHRINE

Cytotoxic activity of new thioglycosides against Escherichia coli: 2DQSAR study by Multiple Linear Regression method

The main objective of our study is the modeling of the cytotoxic activity of a series of 17 compounds derived from new thioglycosides of the arylamino-1, 3,4-thiadiazole and glycosyl-1, 3,4-thiadiazole-triazole conjugates against Escherichia coli using 2D-QSAR and some statistical tools (Principal Component Analysis (PCA), Multiple Linear Regression (MLR), This study consists of three main steps: Data set selection, molecular descriptor generation, construction and validation of predictive models for the studied activity. To build and validate our QSAR model, the dataset was divided into two sets: 17 molecules constitute the training set and the remaining 4 molecules constitute the test set. The division of the data set was done by random selection. The training set and the test set were validated separately using internal and external tests, such as the y-randomization and Golbraikh and Trouphsa model validation criteria. The model is validated with the high values of R2 , R2 test and Q2 cv (R2= 0.731, R2 adj =0.641 and Q2 cv=0.51, R2 test =0.666, MSE=0.003).

Keywords:

2D-QSAR, E. coli, RLM, y-randomization.,

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Turkish Computational and Theoretical Chemistry-Cover

ISSN: 2587-1722
Başlangıç: 2017
Yayıncı: Koray SAYIN

Arşiv

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