ArticleEuropean journal of medicinal chemistry2017
An integrative study to identify novel scaffolds for sphingosine kinase 1 inhibitors.
Article in European journal of medicinal chemistry, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed, 40 citations in OpenAlex.
- A predictive acetylcholinesterase inhibition model: an integrated computational approach on alkaloids and synthetic derivatives.Molecular diversity · 2026Article
- Discovery of Sphingosine Kinase Inhibition by Modified Quinoline-5,8-Diones.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning.RSC advances · 2024Article
- Computational Chemistry for the Identification of Lead Compounds for Radiotracer Development.Pharmaceuticals (Basel, Switzerland) · 2023Review
- Novel Sulfonamide-Based Carbamates as Selective Inhibitors of BChE.International journal of molecular sciences · 2021Article
- Structure activity relationships and the binding mode of quinolinone-pyrimidine hybrids as reversal agents of multidrug resistance mediated by P-gp.Scientific reports · 2021Article
- Targeting defective sphingosine kinase 1 in Niemann-Pick type C disease with an activator mitigates cholesterol accumulation.The Journal of biological chemistry · 2020Article
- Design and Development of Novel Urea, Sulfonyltriurea, and Sulfonamide Derivatives as Potential Inhibitors ofPharmaceuticals (Basel, Switzerland) · 2020Article
- Glycans Meet Sphingolipids: Structure-Based Design of Glycan Containing Analogues of a Sphingosine Kinase Inhibitor.ACS medicinal chemistry letters · 2020Article
- Design of new quinolin-2-one-pyrimidine hybrids as sphingosine kinases inhibitors.Bioorganic chemistry · 2020Article
- Combining Charge Density Analysis with Machine Learning Tools To Investigate the Cruzain Inhibition Mechanism.ACS omega · 2019Article
- Novel Benzene-Based Carbamates for AChE/BChE Inhibition: Synthesis and Ligand/Structure-Oriented SAR Study.International journal of molecular sciences · 2019Article
- Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysis.Journal of computer-aided molecular design · 2018Article
- Synthesis and In Vitro Antimycobacterial Activity of Novel N-Arylpiperazines Containing an Ethane-1,2-diyl Connecting Chain.Molecules (Basel, Switzerland) · 2017Article
- Proline-Based Carbamates as Cholinesterase Inhibitors.Molecules (Basel, Switzerland) · 2017Article
- Halogenated 1-Hydroxynaphthalene-2-Carboxanilides Affecting Photosynthetic Electron Transport in Photosystem II.Molecules (Basel, Switzerland) · 2017Article
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Authors and funding
19 authors at 8 institutions in 6 countries.
Funding
Abstract
Sphingosine kinase 1 (SphK1), the enzyme that produces the bioactive sphingolipid metabolite, sphingosine-1-phosphate, is a promising new molecular target for therapeutic intervention in cancer and inflammatory diseases. In view of its importance, the main objective of this work was to find new and more potent inhibitors for this enzyme possessing different structural scaffolds than those of the known inhibitors. Our theoretical and experimental study has allowed us to identify two new structural scaffolds (three new compounds), which could be used as starting structures for the design and then the development of new inhibitors of SphK1. Our study was carried out in different steps: virtual screening, synthesis, bioassays and molecular modelling. From our results, we propose a new dihydrobenzo[b]pyrimido[5,4-f]azepine and two alkyl{3-/4-[1-hydroxy-2-(4-arylpiperazin-1-yl)ethyl]phenyl}carbamates as initial structures for the development of new inhibitors. In addition, our molecular modelling study using QTAIM calculations, allowed us to describe in detail the molecular interactions that stabilize the different Ligand-Receptor complexes. Such analyses indicate that the cationic head of the different compounds must be refined in order to obtain an increase in the binding affinity of these ligands.
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Registered trials
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.