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Article

Insight into analysis of interactions of GW9508 to wild-type and H86F and H137F GPR40: a combined QM/MM study and pharmacophore modeling.

Journal of molecular graphics & modelling - 1 Apr 2011

Lu Shao-Yong, Jiang Yong-Jun, Zou Jian-Wei, Luo Hai-Bin, Wu Tian-Xing

Abstract excerpt

GPR40 is a novel potential target for the treatment of type 2 diabetes. In this work, a two-layered ONIOM based QM/MM approach was employed to study the interactions between GW9508 and GPR40: wild-type, H86F, and H137F mutated systems. The calculated results clearly indicated that His137 is directly involved in ligand recognition through the NH-π interaction with the GW9508. In contrast, His86 is not interacting...

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Identifiers

PMID: 21334233
DOI: 10.1016/j.jmgm.2011.01.006

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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