PREDICTION OF DRUG-LIKENESS AND TOXICITY OF A SERIES OF FUNCTIONALLY SUBSTITUTED ANTHRAQUINONE DERIVATIVES
DOI:
https://doi.org/10.32689/2663-0672-2026-1-13Keywords:
anthraquinones, drug-likeness, toxicity, in silico, SwissADME, SwissTargetPrediction, ProTox-II, biological activityAbstract
Background. Anthraquinone derivatives are promising biologically active compounds with a broad spectrum of pharmacological activities. The use of modern in silico methods for predicting drug-likeness, toxicity, and mechanisms of action enables the efficient selection of promising compounds for further experimental studies and the development of new therapeutic agents. Purpose. This study aimed to predict the drug-likeness and toxicity of functionally substituted anthraquinone derivatives, as well as to evaluate the possible mechanisms of their biological activity using modern in silico approaches. Materials and Methods. The study was performed using computational screening based on the web resources SwissADME, SwissTargetPrediction, and ProTox-II to assess the drug-likeness and toxicity profiles of the investigated compounds. Relevant bioinformatics tools were applied to predict potential mechanisms of biological action. The analysis included evaluation of physicochemical parameters, bioavailability, membrane permeability, and potential toxicological risks. Results. It has been established that functionally substituted anthraquinone derivatives are characterized by satisfactory drug-likeness parameters, in particular compliance with key pharmacokinetic criteria, as well as moderate to low predicted toxicity. The predicted mechanisms of action are consistent with the identified target profiles and indicate a potential influence on GPCR-mediated signaling pathways and metabolic regulatory enzymes. The obtained results substantiate the перспективність of the studied compounds as potential biologically active agents and justify further experimental studies to confirm their mechanisms of action. Conclusions. The obtained results indicate that functionally substituted anthraquinone derivatives are promising biologically active compounds with a favorable drug-likeness and toxicity profile. The present study provides a basis for further structural optimization and experimental validation aimed at the development of new therapeutic agents.
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