ArticleJournal of computer-aided molecular design2020
Towards the understanding of the activity of G9a inhibitors: an activity landscape and molecular modeling approach.
Article in Journal of computer-aided molecular design, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- G9a an Epigenetic Therapeutic Strategy for Neurodegenerative Conditions: From Target Discovery to Clinical Trials.Medicinal research reviews · 2025Review
- Molecular similarity: Theory, applications, and perspectives.Artificial intelligence chemistry · 2024Article
- Diversity and Chemical Space Characterization of Inhibitors of the Epigenetic Target G9a: A Chemoinformatics Approach.ACS omega · 2023Article
- 7-Aminoalkoxy-Quinazolines from Epigenetic Focused Libraries Are Potent and Selective Inhibitors of DNA Methyltransferase 1.Molecules (Basel, Switzerland) · 2022Article
- EHMT2/G9a as an Epigenetic Target in Pediatric and Adult Brain Tumors.International journal of molecular sciences · 2021Review
- Exploring the dynamic mechanism of allosteric drug SHP099 inhibiting SHP2Molecular diversity · 2021Article
- Tubulin Inhibitors: A Chemoinformatic Analysis Using Cell-Based Data.Molecules (Basel, Switzerland) · 2021Article
- Expanding the Structural Diversity of DNA Methyltransferase Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2020Article
- Recent progress on cheminformatics approaches to epigenetic drug discovery.Drug discovery today · 2020Review
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Authors and funding
4 authors.
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Abstract
In this work, we analyze the structure-activity relationships (SAR) of epigenetic inhibitors (lysine mimetics) against lysine methyltransferase (G9a or EHMT2) using a combined activity landscape, molecular docking and molecular dynamics approach. The study was based on a set of 251 G9a inhibitors with reported experimental activity. The activity landscape analysis rapidly led to the identification of activity cliffs, scaffolds hops and other active an inactive molecules with distinct SAR. Structure-based analysis of activity cliffs, scaffold hops and other selected active and inactive G9a inhibitors by means of docking followed by molecular dynamics simulations led to the identification of interactions with key residues involved in activity against G9a, for instance with ASP 1083, LEU 1086, ASP 1088, TYR 1154 and PHE 1158. The outcome of this work is expected to further advance the development of G9a inhibitors.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.