The design of TOPK inhibitors using structure-based pharmacophore modeling and molecular docking based on an MD-refined homology model.
Sign Up to like & getrecommendations! Published in 2022 at "Molecular diversity"
DOI: 10.1007/s11030-021-10361-w
Abstract: The TOPK enzyme (also known as PBK) is a serine-threonine protein kinase that is rarely detected in normal tissues yet is found to be overexpressed and activated in a variety of cancers such as lung,… read more here.
Keywords: using structure; topk; structure; structure based ... See more keywords
Deorphanizing Peptides Using Structure Prediction
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DOI: 10.1021/acs.jcim.3c00378
Abstract: Many endogenous peptides rely on signaling pathways to exert their function, but identifying their cognate receptors remains a challenging problem. We investigate the use of AlphaFold-Multimer complex structure prediction together with transmembrane topology prediction for… read more here.
Keywords: using structure; peptides using; prediction; deorphanizing peptides ... See more keywords
Selective reaction monitoring approach using structure-defined synthetic glycopeptides for validating glycopeptide biomarkers pre-determined by bottom-up glycoproteomics
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DOI: 10.1039/d2ra02903k
Abstract: Clusterin is a heavily glycosylated protein that is upregulated in various cancer and neurological diseases. The findings by the Hancock and Iliopoulos group that levels of the tryptic glycopeptide derived from plasma clusterin, 372Leu-Ala-Asn-Leu-Thr-Gln-Gly-Glu-Asp-Gln-Tyr-Tyr-Leu-Arg385 with… read more here.
Keywords: bottom glycoproteomics; selective reaction; structure; using structure ... See more keywords
Identification of a novel P2X7 antagonist using structure-based virtual screening
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DOI: 10.3389/fphar.2022.1094607
Abstract: P2X4 and P2X7 receptors are ATP-gated ion channels, which play important roles in neuropathic and inflammatory pain, and as such they are important drug targets in diseases of inflammatory origin. While several compounds targeting P2X4… read more here.
Keywords: human p2x7; using structure; p2x7; p2x4 ... See more keywords