ArticleMolecules (Basel, Switzerland)2023
LSD1-Based Reversible Inhibitors Virtual Screening and Binding Mechanism Computational Study.
Article in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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Who cites it
4 citing papers in PubMed.
- Computational study of chalcone-cyanopyrimidine hybrids as LSD1 inhibitors: Assessing the influence of FAD on binding affinity and inhibition.Biochemistry and biophysics reports · 2025Article
- Computer-aided drug design for the double-membrane vesicle pore complex inhibitors against SARS-CoV-2.Frontiers in microbiology · 2025Article
- Drug repurposing to tackle parainfluenza 3 based on multi-similarities and network proximity analysis.Frontiers in pharmacology · 2024Article
- Role of Computer-Aided Drug Design in Drug Development.Molecules (Basel, Switzerland) · 2023Article
Corrections and comments
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Authors and funding
7 authors.
Funding
Abstract
As one of the crucial targets of epigenetics, histone lysine-specific demethylase 1 (LSD1) is significant in the occurrence and development of various tumors. Although several irreversible covalent LSD1 inhibitors have entered clinical trials, the large size and polarity of the FAD-binding pocket and undesired toxicity have focused interest on developing reversible LSD1 inhibitors. In this study, targeting the substrate-binding pocket of LSD1, structure-based and ligand-based virtual screenings were adopted to expand the potential novel structures with molecular docking and pharmacophore model strategies, respectively. Through drug-likeness evaluation, ADMET screening, molecular dynamics simulations, and binding free energy screening, we screened out one and four hit compounds from the databases of 2,029,554 compounds, respectively. Generally, these hit compounds can be divided into two categories, amide (
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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.