ArticleScientific reports2016
Repositioning organohalogen drugs: a case study for identification of potent B-Raf V600E inhibitors via docking and bioassay.
Article in Scientific reports, 2016. 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.
- Repurposing Rafoxanide: From Parasite Killer to Cancer Fighter.Biomedicines · 2025Review
- D7A Mutagenesis and In Silico Analysis on Haloacid Dehalogenase Gene from Pseudomonas aeruginosa ITB1 in pET/ACS omega · 2025Article
- Salicylanilides and Their Anticancer Properties.International journal of molecular sciences · 2023Review
- Double Repositioning: Veterinary Antiparasitic to Human Anticancer.International journal of molecular sciences · 2022Review
- On the development of B-Raf inhibitors acting through innovative mechanisms.F1000Research · 2022Article
- Repositioning of Anthelmintic Drugs for the Treatment of Cancers of the Digestive System.International journal of molecular sciences · 2020Review
- Article
- Article
- Exploring Halogen Bonds in 5-Hydroxytryptamine 2B Receptor-Ligand Interactions.ACS medicinal chemistry letters · 2018Article
- Looking Back, Looking Forward at Halogen Bonding in Drug Discovery.Molecules (Basel, Switzerland) · 2017Review
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Authors and funding
10 authors.
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Abstract
Drug repositioning has been attracting increasingly attention for its advantages of reducing costs and risks. Statistics showed that around one quarter of the marketed drugs are organohalogens. However, no study has been reported, to the best of our knowledge, to aim at efficiently repositioning organohalogen drugs, which may be attributed to the lack of accurate halogen bonding scoring function. Here, we present a study to show that two organohalogen drugs were successfully repositioned as potent B-Raf V600E inhibitors via molecular docking with halogen bonding scoring function, namely D(3)DOCKxb developed in our lab, and bioassay. After virtual screening by D(3)DOCKxb against the database CMC (Comprehensive Medicinal Chemistry), 3 organohalogen drugs that were predicted to form strong halogen bonding with B-Raf V600E were purchased and tested with ELISA-based assay. In the end, 2 of them, rafoxanide and closantel, were identified as potent inhibitors with IC50 values of 0.07 μM and 1.90 μM, respectively, which are comparable to that of vemurafenib (IC50: 0.17 μM), a marketed drug targeting B-Raf V600E. Single point mutagenesis experiments confirmed the conformations predicted by D(3)DOCKxb. And comparison experiment revealed that halogen bonding scoring function is essential for repositioning those drugs with heavy halogen atoms in their molecular structures.
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