ArticleMolecules (Basel, Switzerland)2023
Structure-Based Virtual Screening and Molecular Dynamics Simulation Assessments of Depsidones as Possible Selective Cannabinoid Receptor Type 2 Agonists.
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 5 papers.
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Who cites it
5 citing papers in PubMed, 8 citations in OpenAlex.
- New quinazoline derivatives with anti-inflammatory activity and computationally predicted PDE7A binding: synthesis, molecular modeling, andFrontiers in pharmacology · 2026Article
- Discovery of novel quinazoline-sulfonamide derivatives with promising antidiabetic activity.Frontiers in chemistry · 2026Article
- Differential Behavior of Conformational Dynamics in Active and Inactive States of Cannabinoid Receptor 1.The journal of physical chemistry. B · 2024Article
- Paraherquamides - A new hope and great expectations of anthelmintic agents: Computational studies.PloS one · 2024Article
- Multitarget anticancer profiling of Withania somnifera - Dual herbal combination with P. emblica, B. monnieri, and O. basilicum through integrated In silico docking and In vitro Jurkat cell line analysis.Journal of Ayurveda and integrative medicineArticle
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Authors and funding
7 authors at 3 institutions in 2 countries.
Funding
Abstract
The discovery of natural drug metabolites is a leading contributor to fulfilling the sustainable development goal of finding solutions to global health challenges. Depsidones are a class of polyketides that have been separated from lichens, fungi, sponges, and plants and possess various bioactivities, including cytotoxic, antimicrobial, antimalarial, antituberculosis, acetylcholinesterase and α-glucosidase inhibition, and anti-inflammatory effects. Endocannabinoid receptors (CB1 and CB2) are G-protein-coupled receptors (GPCRs), and their activation mediates many physiological processes. CB1 is the dominant subtype in the central nervous system, while CB2 is mainly expressed in the immune system. The two receptors exhibit high heterogeneity, making developing selective ligands a great challenge. Attempts to develop CB2 selective agonists for treating inflammatory diseases and neuropathic pain have not been successful due to the high homology of the binding sites of the CB receptors. In this work, 235 depsidones from various sources were investigated for the possibility of identifying CB2-selective agonists by performing multiple docking studies, including induced fit docking and Prime/molecular mechanics-generalized Born surface area (MM-GBSA) calculations to predict the binding mode and free energy. Simplicildone J (
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