QSAR Studies of amino-pyrimidine derivatives as Mycobacterium tuberculosis Protein Kinase B inhibitors

Year 2018, , 16 - 27, 15.12.2018

Saida Khamoulı Salah Belaıdı , Houmam Belaıdı Lotfi Belkhırı

https://doi.org/10.33435/tcandtc.397449

Cited By: 2

Abstract

Quantitative structure activity relationship (QSAR)
analysis was applied to a series of amino-pyrimidine derivatives as PknB
inhibitors using a combination of various physicochemical and quantum
descriptors. A multiple linear regression (MLR) procedure was used to model the
relationships between molecular descriptors and the chemotherapeutic activity
of the amino-pyrimidine derivatives. Good agreement between experimental and
predicted activity values, obtained in the validation procedure, indicated the
good quality of the derived QSAR model. The statistically
significant best QSAR model has a cross validated correlation coefficient R²_CV=
0.973 and external predictive ability of prediction R² = 0.778 was
developed by MLR. The proposed model has good robustness and
predictability when verified by internal and external validation.

Keywords

QSAR, amino-pyrimidine, PknB, MLR

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