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

Year 2023, Volume: 7 Issue: 1, 51 - 61, 15.01.2023

Hassan Badaouı , Yassıne Koubı Youness Moukhlıss Khalil El Khatabi , Mohamed Ouabane M'barek Choukrad Mohammed Aziz Ajana , Abdelouahid Sbai , Tahar Lakhlıfı , Mohammed Bouachrıne

Abstract

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.

Supporting Institution

Meknès

Project Number

one

Thanks

Thank you for your consideration of this manuscript.

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