ArticleEuropean journal of medicinal chemistry2020
Discovery of novel aminopiperidinyl amide CXCR4 modulators through virtual screening and rational drug design.
Article in European journal of medicinal chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
9 citing papers in PubMed, 17 citations in OpenAlex.
- hucMSCs alleviate LPS-induced endothelial glycocalyx damage by secreting Cxcl12 to activate CXCR4.Stem cell research & therapy · 2026Article
- Computational screening of natural inhibitors against Plasmodium falciparum kinases: Toward novel antimalarial therapies.PloS one · 2026Article
- Identification and evaluation of pyrimidine based CDK6 inhibitors against glioblastoma using integrated computational approaches.Scientific reports · 2025Article
- Linalool-based silver nanoconjugates as potential therapeutics for glioblastoma: in silico and in vitro insights.PloS one · 2025Article
- Comprehensive characterization of high-risk coding and non-coding single nucleotide polymorphisms of human CXCR4 gene.PloS one · 2024Article
- Free energy perturbation-based large-scale virtual screening for effective drug discovery against COVID-19.The international journal of high performance computing applications · 2023Article
- Computational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists.Communications biology · 2021Article
- One Century of Study: What We Learned aboutJournal of fungi (Basel, Switzerland) · 2021Review
- Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches.Molecules (Basel, Switzerland) · 2020Review
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
Abstract
The C-X-C chemokine receptor type 4 (CXCR4) is a potential therapeutic target for HIV infection, metastatic cancer, and inflammatory autoimmune diseases. In this study, we screened the ZINC chemical database for novel CXCR4 modulators through a series of in silico guided processes. After evaluating the screened compounds for their binding affinities to CXCR4 and inhibitory activities against the chemoattractant CXCL12, we identified a hit compound (ZINC 72372983) showing 100 nM affinity and 69% chemotaxis inhibition at the same concentration (100 nM). To increase the potency of our hit compound, we explored the protein-ligand interactions at an atomic level using molecular dynamics simulation which enabled us to design and synthesize a novel compound (Z7R) with nanomolar affinity (IC
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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.