Piotr Kawczak*, Leszek Bober and Tomasz Bączek Pages 93 - 103 ( 11 )
Background: Pharmacological and physicochemical classification of bases’ selected analogues of nucleic acids is proposed in the study.
Objective: Structural parameters received by the PCM (Polarizable Continuum Model) with several types of calculation methods for the structures in vacuo and in the aquatic environment together with the huge set of extra molecular descriptors obtained by the professional software and literature values of biological activity were used to search the relationships.
Methods: Principal Component Analysis (PCA) together with Factor Analysis (FA) and Multiple Linear Regressions (MLR) as the types of the chemometric approach based on semi-empirical ab initio molecular modeling studies were performed.
Results: The equations with statistically significant descriptors were proposed to demonstrate both the common and differentiating characteristics of the bases' analogues of nucleic acids based on the quantum chemical calculations and biological activity data.
Conclusion: The obtained QSAR models can be used for predicting and explaining the activity of studied molecules.
Nucleic acids analogues, chemotherapeutic activity, molecular modeling, descriptors, QSAR, PCA, FA, MLR.
Department of Pharmaceutical Chemistry, Faculty of Pharmacy with Subfaculty of Laboratory Medicine, Medical University of Gdańsk, 80-416 Gdansk, POLPHARMA SA Pharmaceutical Works, Starogard Gdanski, Starogard 83-200 Gdanski, Department of Pharmaceutical Chemistry, Faculty of Pharmacy with Subfaculty of Laboratory Medicine, Medical University of Gdańsk, 80-416 Gdansk