ArticleMolecules (Basel, Switzerland)2020
Discovery of Monoacylglycerol Lipase (MAGL) Inhibitors Based on a Pharmacophore-Guided Virtual Screening Study.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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The trial behind it
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Who cites it
11 citing papers in PubMed, 13 citations in OpenAlex.
- Recent Progress in the Development of Selective MAGL Modulators (2020-2026).Molecules (Basel, Switzerland) · 2026Review
- Molecular dynamics simulation of a novel multi-epitope vaccine design against Salmonella enterica paratyphi A using a computational approach.Irish journal of medical science · 2026Article
- Discovery of a reversible ALDH1A3 inhibitor throwugh a consensus docking-based virtual screening study.Journal of computer-aided molecular design · 2025Article
- Watermelon: setup and validation of anJournal of enzyme inhibition and medicinal chemistry · 2024Article
- Data mining and molecular dynamics analysis to detect HIV-1 reverse transcriptase RNase H activity inhibitor.Molecular diversity · 2024Article
- Generation, Characterisation and Identification of Bioactive Peptides from Mesopelagic Fish Protein Hydrolysates Using In Silico and In Vitro Approaches.Marine drugs · 2024Article
- Identifying Potential Human Monoacylglycerol Lipase Inhibitors from the Phytoconstituents ofJournal of experimental pharmacology · 2024Article
- MAGL regulates synovial macrophage polarization vis inhibition of mitophagy in osteoarthritic pain.Molecular medicine reports · 2023Article
- Review
- Targeting Monoacylglycerol Lipase in Pursuit of Therapies for Neurological and Neurodegenerative Diseases.Molecules (Basel, Switzerland) · 2021Review
- Structural Changes in the Cap of Rv0183/mtbMGL Modulate the Shape of the Binding Pocket.Biomolecules · 2021Article
Corrections and comments
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Authors and funding
9 authors at 1 institution in 1 country.
Funding
Abstract
Monoacylglycerol lipase (MAGL) is an important enzyme of the endocannabinoid system that catalyzes the degradation of the major endocannabinoid 2-arachidonoylglycerol (2-AG). MAGL is associated with pathological conditions such as pain, inflammation and neurodegenerative diseases like Parkinson's and Alzheimer's disease. Furthermore, elevated levels of MAGL have been found in aggressive breast, ovarian and melanoma cancer cells. Due to its different potential therapeutic implications, MAGL is considered as a promising target for drug design and the discovery of novel small-molecule MAGL inhibitors is of great interest in the medicinal chemistry field. In this context, we developed a pharmacophore-based virtual screening protocol combined with molecular docking and molecular dynamics simulations, which showed a final hit rate of 50% validating the reliability of the in silico workflow and led to the identification of two promising and structurally different reversible MAGL inhibitors, VS1 and VS2. These ligands represent a valuable starting point for structure-based hit-optimization studies aimed at identifying new potent MAGL 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.