ArticlePloS one2012
Core site-moiety maps reveal inhibitors and binding mechanisms of orthologous proteins by screening compound libraries.
Article in PloS one, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed, 24 citations in OpenAlex.
- Computational investigation of African natural products as Helicobacter pylori shikimate kinase inhibitors.PloS one · 2026Article
- Inhibition of Shikimate Kinase from Methicillin-ResistantInternational journal of molecular sciences · 2024Article
- A site-moiety map and virtual screening approach for discovery of novel 5-LOX inhibitors.Scientific reports · 2020Article
- Zika Virus NS3 Protease Pharmacophore Anchor Model and Drug Discovery.Scientific reports · 2020Article
- Pharmacophore anchor models of flaviviral NS3 proteases lead to drug repurposing for DENV infection.BMC bioinformatics · 2017Article
- An integrated approach with new strategies for QSAR models and lead optimization.BMC genomics · 2017Article
- Anchor-based classification and type-C inhibitors for tyrosine kinases.Scientific reports · 2015Article
- Selective Mycobacterium tuberculosis Shikimate Kinase Inhibitors as Potential Antibacterials.Perspectives in medicinal chemistry · 2015Review
- KDM4B as a target for prostate cancer: structural analysis and selective inhibition by a novel inhibitor.Journal of medicinal chemistry · 2014Article
- KIDFamMap: a database of kinase-inhibitor-disease family maps for kinase inhibitor selectivity and binding mechanisms.Nucleic acids research · 2013Article
- Pathway-based screening strategy for multitarget inhibitors of diverse proteins in metabolic pathways.PLoS computational biology · 2013Article
- Parallel screening of wild-type and drug-resistant targets for anti-resistance neuraminidase inhibitors.PloS one · 2013Article
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Authors and funding
7 authors at 2 institutions in 1 country.
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No grant is acknowledged in the PubMed record.
Abstract
Members of protein families often share conserved structural subsites for interaction with chemically similar moieties despite low sequence identity. We propose a core site-moiety map of multiple proteins (called CoreSiMMap) to discover inhibitors and mechanisms by profiling subsite-moiety interactions of immense screening compounds. The consensus anchor, the subsite-moiety interactions with statistical significance, of a CoreSiMMap can be regarded as a "hot spot" that represents the conserved binding environments involved in biological functions. Here, we derive the CoreSiMMap with six consensus anchors and identify six inhibitors (IC(50)<8.0 µM) of shikimate kinases (SKs) of Mycobacterium tuberculosis and Helicobacter pylori from the NCI database (236,962 compounds). Studies of site-directed mutagenesis and analogues reveal that these conserved interacting residues and moieties contribute to pocket-moiety interaction spots and biological functions. These results reveal that our multi-target screening strategy and the CoreSiMMap can increase the accuracy of screening in the identification of novel inhibitors and subsite-moiety environments for elucidating the binding mechanisms of targets.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.