Chemogenomics knowledgebase and systems pharmacology for hallucinogen target identification-Salvinorin A as a case study.
Journal of molecular graphics & modelling November 1, 2016 Xiaomeng Xu, Shifan Ma, Zhiwei Feng et al. 19 citations
A new chemogenomics database specific to hallucinogens was built by collecting related chemicals, protein targets, and pathways. Combined with computational tools TargetHunter and HTDocking, it offers a one-step platform for studying hallucinogen mechanisms. Using salvinorin A from Salvia divinorum as a test case, HTDocking predicted four novel targets: muscarinic acetylcholine receptor 2, cannabinoid receptors 1 and 2, and dopamine receptor 2. Binding modes, poses, and docking scores suggest salvinorin A may interact with some of these targets. The database enriches systems pharmacology analysis, target identification, and drug discovery for hallucinogens, addressing the lack of a dedicated resource for mechanism research.