<i>In silico</i> screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations-Reference-Cited by-同舟云学术

In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations

Published:2024 Issue:23 Volume:15 Page:8800-8812
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Gutkin Evgeny¹^ORCID,Gusev Filipp¹²^ORCID,Gentile Francesco³⁴^ORCID,Ban Fuqiang⁵,Koby S. Benjamin¹^ORCID,Narangoda Chamali¹,Isayev Olexandr¹²^ORCID,Cherkasov Artem⁵^ORCID,Kurnikova Maria G.¹^ORCID

Affiliation:

1. Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, PA, 15213, USA

2. Computational Biology Department, School of Computer Science, Carnegie Mellon University, Pittsburgh, PA, 15213, USA

3. Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, ON, Canada

4. Ottawa Institute of Systems Biology, Ottawa, ON, Canada

5. Vancouver Prostate Centre, The University of British Columbia, Vancouver, BC, Canada

Abstract

In this work, we combined Deep Docking and free energy MD simulations for the in silico screening and experimental validation for potential inhibitors of leucine rich repeat kinase 2 (LRRK2) targeting the WD40 repeat (WDR) domain.

Funder

National Science Foundation

National Institutes of Health

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/SC/D3SC06880C

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