QSAR and Molecular Docking Studies of novel thiophene, pyrimidine, coumarin, pyrazole and pyridine derivatives as Potential Anti-Breast Cancer Agent

Authors : İdris MOMOHJİMOH OVAKU, Abechi STEPHEHE EYİJE, Shallangwa GİDEON ADAMU, Uzairu ADAMU

Pages : 12-23

Doi:10.33435/tcandtc.614263

View : 36 | Download : 15

Publication Date : 2020-06-15

Article Type : Research Paper

Abstract :Quantitative Structure Activity Relationship insert ignore into journalissuearticles values(QSAR); and molecular Docking studies were carried out on some novel compounds to generate a good QSAR models that relate the anti-breast cancer activity values with the molecular structure of the compounds. Genetic Function Algorithm insert ignore into journalissuearticles values(GFA); and Multiple Linear Regression Analysis insert ignore into journalissuearticles values(MLRA); were used to select the descriptors that were used to build the models. The best model built was found to have statistical validation values of squared correlation coefficient insert ignore into journalissuearticles values( R 2 ); = 0.999, adjusted squared correlation coefficient insert ignore into journalissuearticles values(  = 0.998, cross validation coefficient  = 0.998 and an external squared correlation coefficient = 0.879 which was used to confirm the validation of the model. The docking results showed that ligands 6 and 5 with binding energy insert ignore into journalissuearticles values(-9.2kcalmol -1 and -9.0kcalmol -1 ); respectively have the highest binding affinity when compared to the reference drug doxorubicin with binding energy insert ignore into journalissuearticles values(-6.8kcalmol -1 );. The stability and robustness of the built model showed that new anti-breast cancer agents can be design from these derivatives.
Keywords : Keywords Breast Cancer, QSAR model, Model Validation, Binding Affinity

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