ArticleMolecular diversity2026
Computational approach for the evaluation of sesquiterpene lactone as a modulator of cannabinoid receptor type 2 for neurodegenerative disease prophylactics.
Article in Molecular diversity, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 2 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.
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Who cites it
2 citing papers in PubMed.
- The Influence of Hydroxyl Group on Nerve Excitability Blockade by Limonene and Its Hydroxylated Metabolites, Perillyl Alcohol and Carveol.Molecules (Basel, Switzerland) · 2026Article
- Identification of novel VPS4 inhibitors using multi-tiered structure based virtual screening.Molecular diversity · 2026Article
Corrections and comments
- Erratum issued
Authors and funding
13 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Neurodegenerative diseases represent a major global health challenge, with cannabinoid receptor type 2 (CB2) emerging as a promising therapeutic target for its role in inflammation modulation and neuroprotection. Sesquiterpene lactone is a class of natural compounds with diverse molecular structures and known biological activities. This study aimed to explore sesquiterpene lactones for their potential as CB2 modulators using computational approaches such as molecular docking, molecular dynamics simulations (MDS), and ADMET predictions, to identify the promising candidates for neurodegenerative disease prophylactics. Out of 85 sesquiterpene lactones evaluated, podachaenin (PubChem CID: 15,828,229) exhibited the highest binding affinity to CB2 (- 12.242 kcal/mol), outperforming that of the native ligand (- 12.168 kcal/mol) and reference drugs apomorphine (- 9.482 kcal/mol), dantrolene (- 8.861 kcal/mol), and galantamine (- 9.689 kcal/mol). Hydrogen bonds as well as alkyl, Pi-alkyl, and van der Waal's interactions were present in the CB2-podachaenin complex providing structural intactness. MDS of 500 ns evaluated the stability of the protein-ligand complex and receptor structure in apo form through geometrical parameters: root mean square deviation, root mean square fluctuation, radius of gyration, solvent accessible surface area, and hydrogen bond length. Additionally, the binding free energy change calculation supplemented the initial inferences in terms of thermodynamic stability with a value of - 40.92 ± 4.56 kcal/mol. ADMET profiling also indicated favorable pharmacokinetic and pharmacodynamic properties, similar to that of the reference drugs. The preliminary results identified podachaenin as a possible CB2 modulator for treating neurodegenerative diseases and could be a hit compound in neuro-drug design. Further in vivo and in vitro studies are suggested to validate it as a hit candidate.
Indexed as
Identifiers
40293605What Socratic holds
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 Socratic graph.