DUGi

Anàlisi bioinformàtic de la proteïna supressora de ferroptosi FSP1 i la seva interacció amb l’inhibidor icFSP1

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The ferroptosis suppressor protein FSP1 plays a key role in a type of non-apoptotic cell death, ferroptosis. In recent years, this cellular process has been linked to cancer, as evidence has shown that cancer cells exhibit sensitivity to the induction of ferroptosis. Therefore, studying the structure of FSP1 and its interaction with specific inhibitors may be crucial for the development of new therapies. The aim of this work was to determine the structure of the FSP1 protein and to study its inhibition mechanisms and aggregate formation through bioinformatics tools. First, the threedimensional structure was predicted using artificial intelligence-based techniques. Employing the AlphaFold software, multiple models were generated and evaluated using quality criteria, and ranked according to the score assigned by the program. Differences among these models were also analyzed. Additionally, the interaction of the FSP1 protein with the icFSP1 inhibitor was analyzed through molecular docking techniques. These calculations allowed us to identify the possible regions where the inhibitor could bind and measure the affinity for these regions. The results obtained enabled us to locate the hypothetical specific region where the inhibitor binds to the protein, which is situated in the area related to the protein’s anchoring to the membrane. The key residues forming this region are LYS 355, LEU 359, PHE 360, THR 363, SER 364, and THR 367. This finding led to the hypothesis that the inhibitor binds to the protein in such a way that it either hinders the protein’s anchoring to the membrane or causes its separation for subsequent aggregate formation. Therefore, this study can serve as a basis for a more detailed understanding of the structure and function of the FSP1 protein and its interaction with the inhibitor. From this understanding, strategies can be proposed to improve the affinity of the inhibitor towards the protein or to develop new, more effective molecules. This could result in the design of new drugs for the treatment of diseases related to ferroptosis, such as cancer

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