Identifying medically relevant xenon protein targets by in silico screening of the structural proteome

David A Winkler; Ira Katz; Andrew Warden; Aaron W Thornton; Géraldine Farjot

doi:10.4103/2045-9912.333858

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Identifying medically relevant xenon protein targets by in silico screening of the structural proteome

Journal article

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Peer reviewed

Identifying medically relevant xenon protein targets by in silico screening of the structural proteome

David A Winkler, Ira Katz, Andrew Warden, Aaron W Thornton and Géraldine Farjot

Medical gas research, Vol.13(1), pp.33-38

01/2023

DOI: https://doi.org/10.4103/2045-9912.333858

PMCID: PMC9480358

PMID: 35946221

Appears in Recent Faculty of Science and Engineering Publications

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Abstract

binding sites

computational docking

enzymes

medical applications

protein binding

structural biology

virtual screening

xenon

In a previous study, in silico screening of the binding of almost all proteins in the Protein Data Bank to each of the five noble gases xenon, krypton, argon, neon, and helium was reported. This massive and rich data set requires analysis to identify the gas-protein interactions that have the best binding strengths, those where the binding of the noble gas occurs at a site that can modulate the function of the protein, and where this modulation might generate clinically relevant effects. Here, we report a preliminary analysis of this data set using a rational, heuristic score based on binding strength and location. We report a partial prioritized list of xenon protein targets and describe how these data can be analyzed, using arginase and carbonic anhydrase as examples. Our aim is to make the scientific community aware of this massive, rich data set and how it can be analyzed to accelerate future discoveries of xenon-induced biological activity and, ultimately, the development of new "atomic" drugs.

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Title: Identifying medically relevant xenon protein targets by in silico screening of the structural proteome
Creators: David A Winkler - Monash University
Ira Katz - Air Liquide Santé International (Les loges-en-Josas, France)
Andrew Warden - CSIRO Land and Water
Aaron W Thornton - CSIRO Manufacturing and Infrastructure (Clayton, Australia)
Géraldine Farjot - Air Liquide Santé International (Les loges-en-Josas, France)
Publication Details: Medical gas research, Vol.13(1), pp.33-38
Publisher: Wolters Kluwer - Medknow
Grant note: The study was financially supported by Air Liquide (to DAW, AT and AW).
Identifiers: 991013154192202368
Copyright: © 2023 Medical Gas Research | Published by Wolters Kluwer - Medknow. This is an open access journal, and articles are distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 License.
Academic Unit: Faculty of Science and Engineering
Language: English
Resource Type: Journal article

Identifying medically relevant xenon protein targets by in silico screening of the structural proteome

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