COMPUTATIONAL SCREENING FOR NOVEL INHIBITORS OF PROTEINS IN THE MAST CELL DEGRANULATION PATHWAY

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dc.contributor.advisorFrauwirth, Kenneth
dc.contributor.authorFadul, Naja
dc.contributor.authorKasica, Zachary
dc.contributor.authorLaurence, Kyeisha
dc.contributor.authorMoy, Stephanie
dc.contributor.authorMurugan, Sindhu
dc.contributor.authorPamala, Chinmayi
dc.contributor.authorRobinson, Morgan
dc.contributor.authorShah, Rohan
dc.contributor.authorShrestha, Mansu
dc.contributor.authorSmith, Marcus
dc.contributor.authorVashi, Bhavya
dc.date.accessioned2021-05-21T14:59:17Z
dc.date.available2021-05-21T14:59:17Z
dc.date.issued2021
dc.descriptionGemstone Team CASCADEen_US
dc.description.abstractAllergies are a pervasive issue and require novel ways of alleviating symptoms. Existing treatments focus on symptom management and immunotherapy in response to an allergic reaction. However, there is also the potential for prophylactic treatment that inhibits molecules involved in the mast cell degranulation pathway, which causes allergic symptoms. We identified potential target proteins downstream of this pathway including PKC, PLCĪ³, and PI3K isoforms, the activation of which results in the degranulation of mast cells. We computationally modeled protein-inhibitor binding interactions and identified inhibitors with the predicted highest binding affinity to the target pathway proteins. For the most efficient inhibitors, we extended our analysis by construction of analogs to determine which chemical properties of the inhibitors contributed to the highest binding affinity. The identified possible inhibitors have the potential to hinder mast cell degranulation, limit histamine and cytokine release, and therefore prevent allergic symptoms, making them ideal targets for future pharmacology research.en_US
dc.identifierhttps://doi.org/10.13016/owmp-21kz
dc.identifier.urihttp://hdl.handle.net/1903/27068
dc.language.isoen_USen_US
dc.relation.isAvailableAtDigital Repository at the University of Maryland
dc.relation.isAvailableAtGemstone Program, University of Maryland (College Park, Md)
dc.subjectGemstone Team CASCADEen_US
dc.titleCOMPUTATIONAL SCREENING FOR NOVEL INHIBITORS OF PROTEINS IN THE MAST CELL DEGRANULATION PATHWAYen_US
dc.typeThesisen_US

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