| Autor: |
Ghiasi, Zahra |
| Jazyk: |
angličtina |
| Rok vydání: |
2021 |
| Předmět: |
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| Druh dokumentu: |
Text |
| Popis: |
Glycogen synthase kinase 3 (GSK-3) has been validated as a critical therapeutic target inmany inflammatory diseases. This project is focused on developing a computationalmechanism to design new drug-like molecules and screen for those molecules that canstrongly bind to GSK-3. We developed a computational methodology to generate apopulation of small molecules starting from some seed molecules and identifying theones that have chemical properties similar to those observed in drug molecules. In thenext step, we performed a protein-ligand docking using ROSETTA and AutoDock Vina toidentify the ligands that can strongly bind to GSK-3. This research demonstrates thatROSETTA and AutoDock Vina are not accurate enough to distinguish between moleculesthat are similar in size and share many molecular fragments. Docking methods are usefulfor determining a chemical space where strong binders are likely to be found. ROSETTAshowed that small molecules with molecular weight close to 342 Da are of optimum sizeto strongly bind to GSK-3 binding pocket. |
| Databáze: |
Networked Digital Library of Theses & Dissertations |
| Externí odkaz: |
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