ArticleMolecular diversity2025
Fragment-based discovery of new potential DNMT1 inhibitors integrating multiple pharmacophore modeling, 3D-QSAR, virtual screening, molecular docking, ADME, and molecular dynamics simulation approaches.
Article in Molecular diversity, 2025. 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.
- Exploring MAO inhibitory activity of 5-hydroxy regioisomers of hispidol's analogs leads to identification of novel highly selective MAO-B open-conformation inhibitors.Molecular diversity · 2026Article
- Synthesis, biological evaluation and molecular docking studies of N-propylsulfonyl indole-linked hydrazinecarbothioamides as selective ecto-5'-nucleotidase and NTPDase inhibitors.Scientific reports · 2026Article
- 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
- Molecular modeling to simulation: insights into Gaussian QSAR, molecular docking, and DFT for identification of HDAC3 inhibitors for neurocognitive vascular dementia.Scientific reports · 2025Article
- Design, synthesis, and biological evaluation of novel molecules as potent inhibitors of indoleamine 2,3-dioxygenase 1.Molecular diversity · 2025Article
- Theranostic Potential of Copper-64 ATSM Targeting MTHFD2: An In Silico Perspective on Hypoxia-Selective Imaging and Therapy.Cell biochemistry and biophysics · 2025Article
- DNMT1 blocks SOX21-repressed CKS2 transcription to promote gastric cancer progression.BMC cancer · 2025Article
- 2D-QSAR and molecular docking based virtual screening and molecular dynamic simulation of the indole based herbal molecules for the discovery of potent molecules in the treatment of Alzheimer's disease.In silico pharmacology · 2025Article
- Exploring the Dynamics ofCurrent medicinal chemistry · 2025Article
- De Novo Design of Inhibitors of DNA Methyltransferase 1: A Critical Comparison of Ligand- and Structure-Based Approaches.Biomolecules · 2024Article
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Authors and funding
4 authors.
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Abstract
DNA methyl transferases (DNMTs) are one of the crucial epigenetic modulators associated with a wide variety of cancer conditions. Among the DNMT isoforms, DNMT1 is correlated with bladder, pancreatic, and breast cancer, as well as acute myeloid leukemia and esophagus squamous cell carcinoma. Therefore, the inhibition of DNMT1 could be an attractive target for combating cancers and other metabolic disorders. The disadvantages of the existing nucleoside and non-nucleoside DNMT1 inhibitors are the main motive for the discovery of novel promising inhibitors. Here, pharmacophore modeling, 3D-QSAR, and e-pharmacophore modeling of DNMT1 inhibitors were performed for the large fragment database screening. The resulting fragments with high dock scores were combined into molecules. The current study revealed several constitutional pharmacophoric features that can be essential for selective DNMT1 inhibition. The fragment docking and virtual screening identified 10 final hit molecules that exhibited good binding affinities in terms of docking score, binding free energies, and acceptable ADME properties. Also, the modified lead molecules (GL1b and GL2b) designed in this study showed effective binding with DNMT1 confirmed by their docking scores, binding free energies, 3D-QSAR predicted activities and acceptable drug-like properties. The MD simulation studies also suggested that leads (GL1b and GL2b) formed stable complexes with DNMT1. Therefore, the findings of this study can provide effective information for the development/identification of novel DNMT1 inhibitors as effective anticancer agents.
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