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Design of Drug Structures in Order to Inhibit Met, A Member of the Tyrosine Phosphatase Protein Family to Replace Existing Drugs

Zeinal, Mostafa | 2023

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 56557 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Fattahi, Alireza
  7. Abstract:
  8. This project aims to design a novel structure that can inhibit the activitvation of the c-Met enzyme using amino acids and sugars building blocks. The c-Met enzyme is a receptor tyrosine kinase that plays a significant role in several biological activities such as cell proliferation, survival, and invasion. Abnormal activity of the enzyme is linked to the progression of various types of cancer, including breast, lung, liver, and stomach cancer. The proposed sugar amino acid conjugate structures is expected to increase stability amino acids and dipeptides in the physiological environment, improve membrane permeability via active transport mechanism, and reduce toxicity and side effects by using natural units in drug design.To achieve this goal, computational methods and software such as Gromacs, Gaussian, and AutoDock are used to analyze the proposed structures. The compound, consisting of glucose-phe-phe and with IUPAK nomenclature ` (2S)-3-phenyl-2-[(2S)-3-phenyl-2-{[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}propanamido]propanoate, is proposed as an effective inhibitor and anticancer agent. The proposed structure was designed based on the pharmaceutical structure of Savolitinib and c-Met enzyme, along with features such as volume and binding energy to the active position.The proposed structure is expected to offer several advantages over existing inhibitors, including reduced toxicity and potential for adverse side effects. Additionally, the use of natural units in drug design is expected to improve the stability of the structure in the physiological environment, and its permeability through the cell membrane, leading to improved efficacy. Overall, this research aims to contribute to the development of a safer inhibitor for the c-Met enzyme
  9. Keywords:
  10. Inhibitor ; Drug Design ; Computational Design ; Amino Acid ; Anticancer Drugs ; Receptor Tyrosine Kinase ; Anticancer Compounds

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