Quantitative structure activity relationship studies of anti-proliferative activity of some indole derivatives combining DFT calculations and statistical results

Quantitative structure activity relationship studies of anti-proliferative activity of some indole derivatives combining DFT calculations and statistical results



Halima Hazhazi, Hanane Zaki, Mohamed Benlyas, Youness Filali -Zegzouti, Youcef Boumedjane, Mohammed Bouachrine



Many studies have focused on indole derivatives mainly
their antiproliferative effect. The therapeutic effect of this group of
molecule is very important. Quantitative structure–activity
relationships (QSAR) have been applied for development relationships
between physicochemical properties and their biological activities.
A series of 30 molecules derived from indole is based on the
quantitative structure-activity relationship (QSAR). This study was
carried out using the principal component analysis (PCA) method, the
multiple linear regression method (MLR), non-linear regression (RNLM),
the artificial neural network (ANN) and it was validated using cross
validation analysis (CV). We accordingly propose a quantitative model
and we try to interpret the activity of the compounds relying on the
multivariate statistical analyses. A theoretical study of series was
studied using density functional theory (DFT) calculations at
B3LYP/6-31G(d) level of theory for employing to calculate electronic
descriptors when, the topological descriptors were computed with
ACD/ChemSketch and ChemDraw 8.0 programs. The best QSAR model was found
in agreement with the experimental by ANN (R = 0,99). 



10.22161/ijeab/2.1.33



http://ijeab.com/upload_document/issue_files/33%20IJEAB-JAN-2017-26-Quantitative%20structure%20activity%20relationship%20studies%20of%20anti-proliferative%20activity.pdf



ijeab.com/submit-paper/

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