Ruđer Bošković Institute Research Data Repository
| Title (english) | 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. |
| Keywords (english) | |
| Language | english |
| URN:NBN | urn:nbn:hr:241:901665 |
| Publication | 2023-02-06 |
| Geolocation | Zagreb/ Bijenicka 54, Croatia |
| External related object | Is cited by: DOI 10.3390/molecules28020475 |
| External related object | Is derived from: URL https://www.ebi.ac.uk/chembl/ |
| Publisher | Institut Ruđer Bošković Ruđer Bošković Institute |
| Access conditions | Open access |
| Terms of use |  |
| Created on | 2023-02-06 10:34:30 |
