ArticleMolecules (Basel, Switzerland)2020
Discovery of Potential Chemical Probe as Inhibitors of CXCL12 Using Ligand-Based Virtual Screening and Molecular Dynamic Simulation.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Integrative structural and physicochemical characterization of chalcone synthase enzymes from medicinal plants using AlphaFold, molecular docking, and molecular dynamics.Scientific reports · 2026Article
- Artificial intelligence in immunotherapy: revolutionizing diagnostic and therapeutic applications in cancer and autoimmune diseases.Clinical and experimental medicine · 2026Review
- Explainable deep learning approaches and clinical insights for cancer biomarker identification.Frontiers in oncology · 2026Review
- The clinical application of artificial intelligence in cancer precision treatment.Journal of translational medicine · 2025Review
- Design, synthesis, antiproliferative assessments, and computational studies of new quinolin-2(1Frontiers in chemistry · 2025Article
- Investigate the binding of pesticides with the TLR4 receptor protein found in mammals and zebrafish using molecular docking and molecular dynamics simulations.Scientific reports · 2024Article
- 6'-International journal of molecular sciences · 2024Article
- Revolutionizing adjuvant development: harnessing AI for next-generation cancer vaccines.Frontiers in immunology · 2024Review
- Can polyoxometalates (POMs) prevent of coronavirus 2019-nCoV cell entry? Interaction of POMs with TMPRSS2 and spike receptor domain complexed with ACE2 (ACE2-RBD): Virtual screening approaches.Informatics in medicine unlocked · 2022Article
- Revolutionizing antiretroviral therapy for human immunodeficiency virus/AIDS: A computational approach using molecular docking, virtual screening, and 3D pharmacophore building to address therapeutic failure and propose highly effective candidates.International journal of immunopathology and pharmacologyArticle
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
CXCL12 are small pro-inflammatory chemo-attractant cytokines that bind to a specific receptor CXCR4 with a role in angiogenesis, tumor progression, metastasis, and cell survival. Globally, cancer metastasis is a major cause of morbidity and mortality. In this study, we targeted CXCL12 rather than the chemokine receptor (CXCR4) because most of the drugs failed in clinical trials due to unmanageable toxicities. Until now, no FDA approved medication has been available against CXCL12. Therefore, we aimed to find new inhibitors for CXCL12 through virtual screening followed by molecular dynamics simulation. For virtual screening, active compounds against CXCL12 were taken as potent inhibitors and utilized in the generation of a pharmacophore model, followed by validation against different datasets. Ligand based virtual screening was performed on the ChEMBL and
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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.