ArticleMolecules (Basel, Switzerland)2018
Activity Landscape and Molecular Modeling to Explore the SAR of Dual Epigenetic Inhibitors: A Focus on G9a and DNMT1.
Article in Molecules (Basel, Switzerland), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- Cholinesterase Inhibitory Activity of Alkylated Quinobenzothiazinium Salts.Molecules (Basel, Switzerland) · 2026Article
- G9a an Epigenetic Therapeutic Strategy for Neurodegenerative Conditions: From Target Discovery to Clinical Trials.Medicinal research reviews · 2025Review
- De Novo Design of Inhibitors of DNA Methyltransferase 1: A Critical Comparison of Ligand- and Structure-Based Approaches.Biomolecules · 2024Article
- Identification of Dual-Target Inhibitors for Epidermal Growth Factor Receptor and AKT: Virtual Screening Based on Structure and Molecular Dynamics Study.Molecules (Basel, Switzerland) · 2023Article
- Diversity and Chemical Space Characterization of Inhibitors of the Epigenetic Target G9a: A Chemoinformatics Approach.ACS omega · 2023Article
- Towards Arginase Inhibition: Hybrid SAR Protocol for Property Mapping of ChlorinatedInternational journal of molecular sciences · 2023Article
- Design, Synthesis and Antimicrobial Properties of New Tetracyclic Quinobenzothiazine Derivatives.International journal of molecular sciences · 2022Article
- 7-Aminoalkoxy-Quinazolines from Epigenetic Focused Libraries Are Potent and Selective Inhibitors of DNA Methyltransferase 1.Molecules (Basel, Switzerland) · 2022Article
- Towards Property Profiling: SYNTHESIS and SAR Probing of New Tetracyclic Diazaphenothiazine Analogues.International journal of molecular sciences · 2021Article
- Synthesis and Hybrid SAR Property Modeling of Novel Cholinesterase Inhibitors.International journal of molecular sciences · 2021Article
- Design, Synthesis, and Evaluation of Novel 3-Carboranyl-1,8-Naphthalimide Derivatives as Potential Anticancer Agents.International journal of molecular sciences · 2021Article
- Expanding the Structural Diversity of DNA Methyltransferase Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2020Article
- Consensus-Based Pharmacophore Mapping for New Set ofInternational journal of molecular sciences · 2020Article
- Towards the understanding of the activity of G9a inhibitors: an activity landscape and molecular modeling approach.Journal of computer-aided molecular design · 2020Article
- SAR-mediated Similarity Assessment of the Property Profile for New, Silicon-Based AChE/BChE Inhibitors.International journal of molecular sciences · 2019Article
- Computational Approaches for Drug Discovery.Molecules (Basel, Switzerland) · 2019Article
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Authors and funding
3 authors.
Funding
Abstract
In this work we discuss the insights from activity landscape, docking and molecular dynamics towards the understanding of the structure-activity relationships of dual inhibitors of major epigenetic targets: lysine methyltransferase (G9a) and DNA methyltranferase 1 (DNMT1). The study was based on a novel data set of 50 published compounds with reported experimental activity for both targets. The activity landscape analysis revealed the presence of activity cliffs, e.g., pairs of compounds with high structure similarity but large activity differences. Activity cliffs were further rationalized at the molecular level by means of molecular docking and dynamics simulations that led to the identification of interactions with key residues involved in the dual activity or selectivity with the epigenetic targets.
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