Dataset: supplementary_table_s1_inducers.xlsx, 308.36 KB Access Condition: Open access Description: Data set contain list of ferroptosis modulators- inducers, with calculated parameters related to structure characterization and physicochemical/drug-likeness/ADME properties, and can be used for structure-activity analysis (SAR). (English)
Dataset: suplementary_table_s2_inhibitors.xlsx, 449.55 KB Access Condition: Open access Description: Data set contain list of ferroptosis modulators- inhibitors, with calculated parameters related to structure characterization and physicochemical/drug-likeness/ADME properties, and can be used for structure-activity analysis (SAR). (English)
Documentation: data_explanation.docx, 14.45 KB Access Condition: Open access Description: Explanation of parameters' meaning, (English)
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Cite this document
Stepanić, V. (2023). Datasets from: Review and Chemoinformatic Analysis of Ferroptosis Modulators with a Focus on Natural Plant Products [Data set]. https://urn.nsk.hr/urn:nbn:hr:241:901665.
Stepanić, Višnja. Datasets from: Review and Chemoinformatic Analysis of Ferroptosis Modulators with a Focus on Natural Plant Products. Institut Ruđer Bošković, 2023. 03 Nov 2024. https://urn.nsk.hr/urn:nbn:hr:241:901665.
Stepanić, Višnja. 2023. Datasets from: Review and Chemoinformatic Analysis of Ferroptosis Modulators with a Focus on Natural Plant Products. Institut Ruđer Bošković. https://urn.nsk.hr/urn:nbn:hr:241:901665.
Stepanić, V. 2023. Datasets from: Review and Chemoinformatic Analysis of Ferroptosis Modulators with a Focus on Natural Plant Products. Institut Ruđer Bošković. [Online]. [Accessed 03 November 2024]. Available from: https://urn.nsk.hr/urn:nbn:hr:241:901665.
Stepanić V. Datasets from: Review and Chemoinformatic Analysis of Ferroptosis Modulators with a Focus on Natural Plant Products. [Internet]. Institut Ruđer Bošković: Zagreb/ Bijenicka 54, HR; 2023, [cited 2024 November 03] Available from: https://urn.nsk.hr/urn:nbn:hr:241:901665.
V. Stepanić, Datasets from: Review and Chemoinformatic Analysis of Ferroptosis Modulators with a Focus on Natural Plant Products, Institut Ruđer Bošković, 2023. Accessed on: Nov 03, 2024. Available: https://urn.nsk.hr/urn:nbn:hr:241:901665.
Datasets from: Review and Chemoinformatic Analysis of Ferroptosis Modulators with a Focus on Natural Plant Products
Author
Višnja Stepanić Ruđer Bošković Institute Institut Ruđer Bošković
Corporate author (english)
Rudjer Boskovic Institute
Scientific / art field, discipline and subdiscipline
NATURAL SCIENCES Biology Biochemistry and Molecular Biology
Abstract (english)
Ferroptosis is a regular cell death pathway that has been proposed as a suitable therapeutic target in cancer and neurodegenerative diseases. Since its definition in 2012, a few hundred ferroptosis modulators have been reported. Based on a literature search, we collected a set of diverse ferroptosis modulators and analyzed them in terms of their structural features and physicochemical and drug-likeness properties. Ferroptosis modulators are mostly natural products or semisynthetic derivatives. In this review, we focused on the abundant subgroup of polyphenolic modulators, primarily phenylpropanoids. Many natural polyphenolic antioxidants have antiferroptotic activities acting through at least one of the following effects: ROS scavenging and/or iron chelation activities, increased GPX4 and NRF2 expression, and LOX inhibition. Some polyphenols are described as ferroptosis inducers acting through the generation of ROS, intracellular accumulation of iron (II), or the inhibition of GPX4. However, some molecules have a dual mode of action depending on the cell type (cancer versus neural cells) and the (micro)environment. The latter enables their successful use (e.g., apigenin, resveratrol, curcumin, and EGCG) in rationally designed, multifunctional nanoparticles that selectively target cancer cells through ferroptosis induction.
Methods (english)
The sets of diverse inducers and inhibitors of ferroptosis were collected from the literature. The collected ferroptosis modulators were compared mutually and with drugs in terms of their structural and physicochemical/drug-likeness properties. The set of 1390 approved drugs was downloaded from the open-access drug discovery resource ChEMBL (https://www.ebi.ac.uk/chembl, 29 August 2021). The Anatomical Therapeutic Chemical (ATC) first-level categories of drugs were collected from databases ChEMBL and KEGG.
Ferroptosis modulators and drugs are represented with SMILES. The physicochemical molecular features important for biological activities were calculated by the programs ADMET Predictor™ 10.0 (Simulations Plus Inc., Lancaster, CA, USA) (43 descriptors) and DataWarrior (32 features). The ionization state of molecules was estimated by the program ADMET Predictor™. The chemical classes of ferroptosis modulators were determined by the ClassyFire algorithm.