Computational Design of Novel Medicines as Inhibitors in Case of Cancer and Autoimmune Disease Treatment Based on Amino Acid and Sugar

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طراحی محاسباتی ساختار های دارویی مهارکننده نوین مبتنی بر قند و آمینو اسید به منظور روش درمانی برخی از سرطان ها و بیماری های خود ایمنی

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 54079 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Fattahi, Alireza
Abstract:
SHP2 has been reported as a critical non-receptor phosphatase enzyme that plays crucial roles in numerous disorders like cancer. The previous studies on this enzyme showed that inhibiting the action of the enzyme comes as a way of controlling enzyme activity. SHP099 was discovered as an Allosteric inhibitor of the enzyme with the most inhibitory effect among all of the studied compounds. In this study we aimed to design novel dipeptide-and sugar-based inhibitors for the allosteric binding site of this enzyme with in-silico studies including docking, molecular dynamic simulation, and free binding energy analysis. Our novel designed drugs possess enough binding properties, low toxicity, and side effects due to their natural skeleton consisting of dipeptide and monosaccharide
Keywords:
Inhibitor ; Molecular Dynamic Simulation ; Docking ; Amino Acid ; SHP2 Enzyme ; Tyrosine ; Computational Design ; Cancer Treatment

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