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