Acridinone derivatives as imidazoacridinones and triazoloacridinones are the new potent antitumor agents
characterized by different mechanisms of action related to their ability to interact with DNA. The analysis undertaken in
this study involves searching of QSAR (Quantitative Structure-Activity Relationship) and QSRR (Quantitative Structure-
Retention Relationship) models, which would allow to predict the biological activity of acridinones expressed as the
ability to stabilize the secondary structure of DNA (ΔT), based on their structural parameters and chromatographic
retention data. For this purpose, 20 acridinone derivatives were subjected to chromatographic analyses and molecular
modeling, followed by statistical analyses using multiple linear regression method (MLR). As a novelty aspect, except for
RP-HPLC approach, hydrophilic interaction chromatography (HILIC) columns were tested. As a result of performed
analysis, appropriate QSAR and QSRR models were obtained, and each model was analyzed in terms of prediction of
acridinones’ ability to interact with DNA. Derived QSAR and QSRR models were characterized as one, with good
prediction performance. Conclusively, the proposed connected QSAR and QSRR strategies allow to predict in silico the
ability of acridinones to interact with DNA without the necessity of performing any biological experiments under in vitro
and in vivo conditions.
Keywords: Acridinones, antitumor activity, physicochemical binding to DNA, QSAR (Quantitative Structure-Activity
Relationship), QSRR (Quantitative Structure-Retention Relationship).
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