ArticleInternational journal of molecular sciences2014
Rationalization of activity cliffs of a sulfonamide inhibitor of DNA methyltransferases with induced-fit docking.
Article in International journal of molecular sciences, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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8 citing papers in PubMed, 28 citations in OpenAlex.
- Beyond cancer: the case for natural product-derived dual DNMT1/HDAC3 modulators in diabetic epigenetic therapy and the need for DFT-guided computational refinement.Medicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agents · 2026Article
- Comparison of the effects of olsalazine and decitabine on the expression of CDH1 and uPA genes and cytotoxicity in MDA-MB-231 breast cancer cells.Research in pharmaceutical sciences · 2021Article
- Molecular Informatics Studies of the Iron-Dependent Regulator (ideR) Reveal Potential Novel Anti-Molecules (Basel, Switzerland) · 2019Article
- Article
- DNA Methylation Targeting: The DNMT/HMT Crosstalk Challenge.Biomolecules · 2017Review
- Resveratrol-salicylate derivatives as selective DNMT3 inhibitors and anticancer agents.Journal of enzyme inhibition and medicinal chemistry · 2016Article
- The Cell Shape-determining Csd6 Protein from Helicobacter pylori Constitutes a New Family of L,D-Carboxypeptidase.The Journal of biological chemistry · 2015Article
- Structure-based predictions of activity cliffs.Journal of chemical information and modeling · 2015Article
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Authors and funding
3 authors at 3 institutions in 3 countries.
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No grant is acknowledged in the PubMed record.
Abstract
Inhibitors of human DNA methyltransferases (DNMT) are of increasing interest to develop novel epi-drugs for the treatment of cancer and other diseases. As the number of compounds with reported DNMT inhibition is increasing, molecular docking is shedding light to elucidate their mechanism of action and further interpret structure-activity relationships. Herein, we present a structure-based rationalization of the activity of SW155246, a distinct sulfonamide compound recently reported as an inhibitor of human DNMT1 obtained from high-throughput screening. We used flexible and induce-fit docking to develop a binding model of SW155246 with a crystallographic structure of human DNMT1. Results were in excellent agreement with experimental information providing a three-dimensional structural interpretation of 'activity cliffs', e.g., analogues of SW155246 with a high structural similarity to the sulfonamide compound, but with no activity in the enzymatic assay.
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