ArticleJournal of Taibah University Medical Sciences2024
QSAR, molecular docking, and pharmacokinetic analysis of thiosemicarbazone-indole compounds targeting prostate cancer cells.
Article in Journal of Taibah University Medical Sciences, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Objectives: By 2030, prostate cancer is estimated to account for 1.7 million new cases and 499,000 deaths. The objectives of this research were to create a model revealing the activity of thiosemicarbazone-indole compounds as anticancer agents against the PC3 cell line; perform docking analysis between the compounds and the target enzyme; and predict the pharmacokinetics and drug-likeness of the compounds under investigation. Methods: The quantitative structureactivity relationship (QSAR) method was used to build the model; molecular docking between the compounds and the target enzyme was performed; and the drug-likeness and pharmacokinetics of the inhibiting compounds was examined. Results: The genetic function algorithm-multilinear regression approach was used for building the QSAR model. Build model 1 had the best performance, with R Conclusion: This research provides valuable insights into the relationships among molecular descriptors, potential inhibitors, and pharmacokinetic properties in the treatment of PC3. These findings may contribute to the understanding and potential development of new therapeutic options for prostate cancer patients.
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