Drugging the undruggable: a computational chemist's view of KRASG12C

文献信息

发布日期 2021-03-29

DOI 10.1039/D1MD00055A

影响因子 0

作者

Michael S. Bodnarchuk, Doyle J. Cassar, Jason G. Kettle, Graeme Robb, Richard A. Ward

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摘要

In recent years, the emergence of targeted covalent inhibitors which bind to the G12C mutant of KRAS have offered a solution to this previously intractable target. Inhibitors of KRASG12C tend to be structurally complex, displaying features such as atropisomerism, chiral centres and a reactive covalent warhead. Such molecules result in lengthy and challenging syntheses, and as a consequence critical decisions need to be made at the design level to maximise the chances of success. Here we take a retrospective look into how computational chemistry can help guide and prioritise medicinal chemistry efforts in the context of a series of conformationally restricted tetracyclic quinolines.

期刊推荐

Experimental Techniques

Composites Science and Technology

Bulletin of the Korean Chemical Society

Corrosion Reviews

Ceramics International

Geotextiles and Geomembranes

Natural Product Reports

Fire and Materials

Journal of the Royal Society of New Zealand

Cellular Polymers

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来源期刊

RSC Medicinal Chemistry

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Drugging the undruggable: a computational chemist's view of KRASG12C

文献信息

期刊推荐

相关文献

Yolk–shell structured Au@Ag@mSiO2 as a probe for sensing cysteine enantiomers and Cu2+ based on circular dichroism

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Tunicamycin induced endoplasmic reticulum changes in endothelial cells investigated in vitro by confocal Raman imaging

A magnetic nanoparticle-based aptasensor for selective and sensitive determination of lysozyme with strongly scattering silver nanoparticles

Ambient electrospray deposition Raman spectroscopy (AESD RS) using soft landed preformed silver nanoparticles for rapid and sensitive analysis

Rapid detection of synthetic cannabinoids in herbal highs using surface-enhanced Raman scattering produced by gold nanoparticle co-aggregation in a wet system

Back cover

Sensitive analysis of multiple low-molecular-weight thiols in a single human cervical cancer cell by chemical derivatization-liquid chromatography-mass spectrometry

A novel platform self-assembled from squaraine-embedded Zn(ii) complexes for selective monitoring of ATP and its level fluctuation in mitotic cells

Investigation of an SPR biosensor for determining the influence of connexin 43 expression on the cytotoxicity of cisplatin

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来源期刊

RSC Medicinal Chemistry

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