ArticleCurrent issues in molecular biology2025
Correlation Between In Silico Docking/Simulation Results and In Vitro MAGL Inhibition Potency of Selected Triterpenes.
Article in Current issues in molecular biology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Reproducibility, validation, and failure modes across classical and AI-driven molecular docking.Journal of computer-aided molecular design · 2026Review
- Investigation of cytotoxic, molecular and in silico effects of chlorambucil and tamoxifen on 2D/3D MDA-MB-231 and HeLa cancer cell models.Molecular biology reports · 2025Article
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2 authors.
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Abstract
Monoacylglycerol lipase (MAGL) degrades the endocannabinoid 2-arachidonyl glycerol. MAGL inhibitors, such as the triterpene pristimerin, alleviate neuropathic pain in animal models. In silico studies were carried out using SwissDock, PyRx-0.8 and CB-Dock2, to check if they correlated with the in vitro MAGL inhibition potency of various triterpenes. In terms of affinity, free energy of binding and docking scores to MAGL, pristimerin (52.75, -9.32, -10.83, and -11.5 kcal/mol) was better than euphol (44.86, -8.49, -9.56, and -10.7 kcal/mol), which in turn was better than β-amyrin (35.17, -7.37, -8.21, and -8.8 kcal/mol). Finally, β-amyrin was better than or equal to α-amyrin (35.10, -7.19, -7.95, and -8.6 kcal/mol). In molecular dynamic simulations (MDSs), pristimerin exhibited the highest stability and reached the steady state after 20 ns with the lowest root mean square fluctuation (RMSF) at the binding site, compared to the triterpenes. The reported half maximal inhibitory concentration (IC
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