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Article

Discovery of Novel Noncovalent KRAS G12D Inhibitors through Structure-Based Virtual Screening and Molecular Dynamics Simulations.

Molecules (Basel, Switzerland) - 10 Mar 2024

Du Zhenya, Tu Gao, Gong Yaguo, Fu Xiangzheng, Wu Qibiao, Long Guankui

Abstract excerpt

The development of effective inhibitors targeting the Kirsten rat sarcoma viral proto-oncogene (KRASG12D) mutation, a prevalent oncogenic driver in cancer, represents a significant unmet need in precision medicine. In this study, an integrated computational approach combining structure-based virtual screening and molecular dynamics simulation was employed to identify novel noncovalent inhibitors targeting the...

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Identifiers

PMID: 38542866
DOI: 10.3390/molecules29061229
PMCID: PMC10975070

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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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