ArticleJournal of enzyme inhibition and medicinal chemistry2020
Identifying novel sphingosine kinase 1 inhibitors as therapeutics against breast cancer.
Article in Journal of enzyme inhibition and medicinal chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
- Structure-guided discovery of novel ERα-binding peptides with in vitro antiproliferative activity.Journal of enzyme inhibition and medicinal chemistry · 2026Article
- Design, synthesis, characterization, computational analysis, structure-activity relationship, and investigation of the anticancer potential of novel dibromodibenzoazepine-based hybrid structures.Molecular diversity · 2026Article
- Identification of potential inhibitors of dengue virus ns5 methyltransferase and polymerase domains through virtual screening and molecular dynamics studies.Journal of molecular modeling · 2026Article
- Bioinformatics approach to identifying molecular targets of Danlou tablet against atherosclerosis: a machine learning pharmacology study.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Sphingosine-1-Phosphate Regulation to Alleviate Sickle Cell Disease Severity: A Promising Therapeutic Approach.Saudi medical journal · 2026Review
- Highly Potent Phosphinic HIV‑1 Protease Inhibitors: Synthesis, In Vitro Evaluation, and Docking Studies.ACS omega · 2025Article
- Speculation on the Mechanism of Parkinson's Disease Induced by Risk Residual Pesticides in Fresh Jujube and Hawthorn Through Network Toxicology and Molecular Docking Analysis.Foods (Basel, Switzerland) · 2025Article
- Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1.Molecular diversity · 2025Article
- Editorial: Experimental and computational methods in the development of diagnostics and therapeutics for colon cancer.Frontiers in molecular biosciences · 2025Article
- Molecular Mechanism of Cynodon dactylon Phytosterols Targeting MAPK3 and PARP1 to Combat Epithelial Ovarian Cancer: A Multifaceted Computational Approach.Cell biochemistry and biophysics · 2024Article
- Unraveling the therapeutic potential ofIn silico pharmacology · 2024Article
- Bioactivity of dihydropyrimidinone derivatives as inhibitors of cyclooxygenase-2 (COX-2): anRSC advances · 2023Article
- Discovery and design of dual inhibitors targeting Sphk1 and Sirt1.Journal of molecular modeling · 2023Article
- [Virtual screening of active ingredients of traditional Chinese medicine in treating COVID-19 based on molecular docking and molecular dynamic simulation].Sheng wu yi xue gong cheng xue za zhi = Journal of biomedical engineering = Shengwu yixue gongchengxue zazhi · 2022Article
- The central role of Sphingosine kinase 1 in the development of neuroendocrine prostate cancer (NEPC): A new targeted therapy of NEPC.Clinical and translational medicine · 2022Article
- Nephrotoxicity in cancer treatment: An update.Advances in cancer research · 2022Article
- The Molecular Basis of the Effect of Temperature on the Structure and Function of SARS-CoV-2 Spike Protein.Frontiers in molecular biosciences · 2022Article
- Article
- Therapeutic Potential of SphK1 Inhibitors Based on Abnormal Expression of SphK1 in Inflammatory Immune Related-Diseases.Frontiers in pharmacology · 2021Review
- Remdesivir Strongly Binds to RNA-Dependent RNA Polymerase, Membrane Protein, and Main Protease of SARS-CoV-2: Indication From Molecular Modeling and Simulations.Frontiers in pharmacology · 2021Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Sphingosine kinase 1 (SphK1) is a promising therapeutic target against several diseases including mammary cancer. The aim of present work is to identify a potent lead compound against breast cancer using ligand-based virtual screening, molecular docking, MD simulations, and the MMPBSA calculations. The LBVS in molecular and virtual libraries yielded 20,800 hits, which were reduced to 621 by several parameters of drug-likeness, lead-likeness, and PAINS. Furthermore, 55 compounds were selected by ADMET descriptors carried forward for molecular interaction studies with SphK1. The binding energy (Δ
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