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Assessing the Activation of Tyrosine Kinase KIT through Free Energy Calculations.


ABSTRACT: KIT is a type 3 receptor tyrosine kinase that plays a crucial role in cellular growth and proliferation. Mutations in KIT can dysregulate its active-inactive equilibrium. Activating mutations drive cancer growth, while deactivating mutations result in the loss of skin and hair pigmentation in a disease known as piebaldism. Here, we propose a method based on molecular dynamics and free energy calculations to predict the functional effect of KIT mutations. Our calculations may have important clinical implications by defining the functional significance of previously uncharacterized KIT mutations and guiding targeted therapy.

SUBMITTER: Sandoval-Perez A 

PROVIDER: S-EPMC9558371 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature

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Assessing the Activation of Tyrosine Kinase KIT through Free Energy Calculations.

Sandoval-Pérez Angélica A   Winger Beth Apsel BA   Jacobson Matthew P MP  

Journal of chemical theory and computation 20220927 10


KIT is a type 3 receptor tyrosine kinase that plays a crucial role in cellular growth and proliferation. Mutations in KIT can dysregulate its active-inactive equilibrium. Activating mutations drive cancer growth, while deactivating mutations result in the loss of skin and hair pigmentation in a disease known as piebaldism. Here, we propose a method based on molecular dynamics and free energy calculations to predict the functional effect of KIT mutations. Our calculations may have important clini  ...[more]

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