<i>In silico</i> design of a lipid-like compound targeting KRAS4B-G12D through non-covalent bonds-Reference-Cited by-同舟云学术

In silico design of a lipid-like compound targeting KRAS4B-G12D through non-covalent bonds

Published:2023 Issue:47 Volume:15 Page:19359-19368
ISSN:2040-3364
Container-title:Nanoscale
language:en
Short-container-title:Nanoscale

Author:

Lu Huixia¹²^ORCID,Hu Zheyao²^ORCID,Faraudo Jordi¹^ORCID,Martí Jordi²^ORCID

Affiliation:

1. Institut de Ciencia de Materials de Barcelona (ICMAB-CSIC), Campus de la UAB, Bellaterra, Barcelona E-08193, Spain

2. Department of Physics, Technical University of Catalonia-Barcelona Tech, B5-209 Northern Campus, Jordi Girona 1-3, 08034 Barcelona, Catalonia, Spain

Abstract

Using Molecular Dynamics simulations, we propose a new lipid-like compound that can target both oncogenic GDP/GTP-bound KRAS4B-G12D mutant and PDE-δ so that it can foster drug discovery research on the RAS family and beyond.

Funder

European Regional Development Fund

Agencia Estatal de Investigación

Agència de Gestió d'Ajuts Universitaris i de Recerca

Chinese Government Scholarship

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science

Link

http://pubs.rsc.org/en/content/articlepdf/2023/NR/D3NR04513G

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