Assessing the Activation of Tyrosine Kinase KIT through Free Energy Calculations

J Chem Theory Comput. 2022 Oct 11;18(10):6251-6258. doi: 10.1021/acs.jctc.2c00526. Epub 2022 Sep 27.

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.

MeSH terms

  • Humans
  • Mutation
  • Piebaldism* / genetics
  • Proto-Oncogene Mas
  • Proto-Oncogene Proteins c-kit* / genetics

Substances

  • Proto-Oncogene Mas
  • Proto-Oncogene Proteins c-kit