{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Long C"],"funding":["National Major New Drug Creation Major Science and Technology Projects"],"pagination":["6676470"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8012133"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["2021"],"pubmed_abstract":["Sesquiterpene pyridine alkaloids are a large group of highly oxygenated sesquiterpenoids, which are characterized by a macrocyclic dilactone skeleton containing 2-(carboxyalkyl) nicotinic acid and dihydro-<i>β</i>-agarofuran sesquiterpenoid, and are believed to be the active and less toxic components of <i>Tripterygium</i>. In this study, 55 sesquiterpene pyridine alkaloids from <i>Tripterygium</i> were subjected to identification of pharmacophore characteristics and potential targets analysis. Our results revealed that the greatest structural difference of these compounds was in the pyridine ring and the pharmacophore model-5 (Pm-05) was the best model that consisted of three features including hydrogen bond acceptor (HBA), hydrogen bond donor (HBD), and hydrophobic (HY), especially hydro"],"journal":["Evidence-based complementary and alternative medicine : eCAM"],"pubmed_title":["The Exploration of Novel Pharmacophore Characteristics and Multidirectional Elucidation of Structure-Activity Relationship and Mechanism of Sesquiterpene Pyridine Alkaloids from <i>Tripterygium</i> Based on Computational Approaches."],"pmcid":["PMC8012133"],"funding_grant_id":["cstc2019jxjl-jbky","cstc2017shmsA130035","cstc2018jxjl-jbky","2017ZX09101002-002-004","cstc2017shmsA130090"],"pubmed_authors":["Huang S","Yang Y","Guo Y","Zhang X","Du W","Zhang L","Yang D","Long C"],"additional_accession":[]},"is_claimable":false,"name":"The Exploration of Novel Pharmacophore Characteristics and Multidirectional Elucidation of Structure-Activity Relationship and Mechanism of Sesquiterpene Pyridine Alkaloids from <i>Tripterygium</i> Based on Computational Approaches.","description":"Sesquiterpene pyridine alkaloids are a large group of highly oxygenated sesquiterpenoids, which are characterized by a macrocyclic dilactone skeleton containing 2-(carboxyalkyl) nicotinic acid and dihydro-<i>β</i>-agarofuran sesquiterpenoid, and are believed to be the active and less toxic components of <i>Tripterygium</i>. In this study, 55 sesquiterpene pyridine alkaloids from <i>Tripterygium</i> were subjected to identification of pharmacophore characteristics and potential targets analysis. Our results revealed that the greatest structural difference of these compounds was in the pyridine ring and the pharmacophore model-5 (Pm-05) was the best model that consisted of three features including hydrogen bond acceptor (HBA), hydrogen bond donor (HBD), and hydrophobic (HY), especially hydro","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021","modification":"2026-04-07T15:55:53.68Z","creation":"2022-02-09T14:28:02.796Z"},"accession":"S-EPMC8012133","cross_references":{"pubmed":["33833819"],"doi":["10.1155/2021/6676470"]}}