IN SILICO ANALYSIS OF ADME PARAMETERS OF 4-R-5-PHENETHYL-1,2,4-TRIAZOLE-3-THIONE DERIVATIVES FOR PREDICTING A RATIONAL DOSAGE FORM
DOI:
https://doi.org/10.11603/mcch.2410-681X.2026.i1.15931Keywords:
1,2,4-triazole; ADME parameters; active pharmaceutical ingredients; dosage form; in silico prediction; pharmaceutical technology.Abstract
Introduction. 1,2,4-Triazole derivatives represent a promising class of heterocyclic compounds exhibiting a broad spectrum of biological activity. Modern approaches to the investigation of potential active pharmaceutical ingredients involve early in silico evaluation of their pharmacokinetic characteristics, which allows prediction of the suitability of compounds for dosage form development. Aim. The aim of the study was to perform an in silico analysis of the ADME parameters of promising 4-R-5- phenethyl-1,2,4-triazole-3-thione derivatives and to assess their significance for predicting a rational dosage form. Materials and Methods. The study was conducted using bibliosemantic, analytical, and comparative methods. Prediction of pharmacokinetic and physicochemical parameters (LogP, TPSA, LogS, gastrointestinal absorption, permeability through biological barriers, and interaction with CYP450 system enzymes) was performed using the online platform SwissADME. Evaluation of compliance with drug-likeness criteria and synthetic accessibility was carried out in accordance with contemporary pharmaceutical technology principles. Results and Discussion. All investigated 4-R-5-phenethyl-1,2,4-triazole-3-thione derivatives were found to possess favorable ADME profiles, high predicted gastrointestinal absorption, and compliance with the principal drug-likeness criteria. Compounds 4–6 demonstrated an optimal balance between lipophilicity and polarity, whereas compounds 2 and 3 exhibited a more favorable predicted metabolic profile. Based on an integral assessment of pharmacokinetic and physicochemical characteristics, compound 6 was identified as the lead compound, for which a solid oral dosage form appears to be the most appropriate. Conclusions. The obtained results confirm the feasibility of using ADME parameters as an effective tool for the early selection of a rational dosage form. The ADME-oriented approach ensures scientifically grounded integration of pharmacokinetic data into the pharmaceutical development process and provides a basis for further technological and preclinical studies of 4-R-5-phenethyl-1,2,4-triazole-3-thione derivatives.
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SwissADME. Retrieved from: http:// www.swissadme.ch/index.php#
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Accepted 2026-03-01
Published 2026-04-28
