Comparison of computational methods for site(s) of metabolism (SOM) prediction of protein kinase inhibitors metabolised by CYP3A4

Research output: Contribution to conferencePoster

Abstract

Introduction. Small molecule protein kinase inhibitors (KIs) are an effective targeted therapy for multiple types of cancers. KIs are mainly biotransformed through oxidation reactions catalysed by CYP3A4. SOM prediction is a useful tool for identifying metabolically labile sites of KIs (and other drugs) in the drug discovery pipeline, and complements experimental data.

Aims. This study sought to predict the SOM of KIs using a range of computational methods and to identify amino acids important for KI binding within the CYP3A4 active site.
Original languageEnglish
Number of pages1
Publication statusPublished - 2019
EventInternational Conference on Cytochrome P450 - University of Queensland, Brisbane, Australia
Duration: 23 Jun 201927 Jun 2019
https://www.iccp450brisbane.com/program/ (Conference program)
https://www.iccp450brisbane.com/

Conference

ConferenceInternational Conference on Cytochrome P450
Abbreviated titleICCP450
CountryAustralia
CityBrisbane
Period23/06/1927/06/19
OtherCCP450 in Australia will bring together researchers and students from diverse disciplines who study P450s from various perspectives and for different reasons. The conference programme will consist of a rich schedule of presentations at the forefront of P450 research in four overarching themes:

* P450 biochemistry, biophysics and structural biology
* P450s in drug metabolism and disease
* P450s across the biosphere: microbes, plants and insects and their interactions
* Synthetic biology of P450s: engineering novel systems for pharmaceutical and other applications
Internet address

Keywords

  • protein kinase inhibitors
  • metabolism

Fingerprint Dive into the research topics of 'Comparison of computational methods for site(s) of metabolism (SOM) prediction of protein kinase inhibitors metabolised by CYP3A4'. Together they form a unique fingerprint.

  • Cite this