title: A potential target of Tanshinone IIA for acute promyelocytic leukemia revealed by inverse docking and drug repurposing.
abstract: Tanshinone IIA is a pharmacologically active ingredient extracted from Danshen, a Chinese traditional medicine. Its molecular mechanisms are still unclear. The present study utilized computational approaches to uncover the potential targets of this compound. In this research, PharmMapper server was used as the inverse docking tool and the results were verified by Autodock vina in PyRx 0.8, and by DRAR-CPI, a server for drug repositioning via the chemical-protein interactome. Results showed that the retinoic acid receptor alpha (RARα), a target protein in acute promyelocytic leukemia (APL), was in the top rank, with a pharmacophore model matching well the molecular features of Tanshinone IIA. Moreover, molecular docking and drug repurposing results showed that the complex was also matched in terms of structure and chemical-protein interactions. These results indicated that RARα may be a potential target of Tanshinone IIA for APL. The study can provide useful information for further biological and biochemical research on natural compounds.
authors.affiliation: Division of Neurobiology and Physiology, Department of Basic Medical Sciences, School of Medicine, Zhejiang University, Hangzhou, China E-mail : chenshaojun@hotmail.com.
authors.forename: Shao-Jun
authors.initials: SJ
authors.lastname: Chen
mesh_terms: D045784:Abietanes / Q000737:chemistry / Q000494:pharmacology*; D001665:Binding Sites / Q000187:drug effects; D045744:Cell Line, Tumor; D049109:Cell Proliferation / Q000187:drug effects; D003198:Computer Simulation; D058492:Drug Repositioning / Q000379:methods; D004365:Drugs, Chinese Herbal / Q000737:chemistry / Q000494:pharmacology*; D018922:HL-60 Cells; D006801:Humans; D015473:Leukemia, Promyelocytic, Acute / Q000188:drug therapy*; D062105:Molecular Docking Simulation; D018168:Receptors, Retinoic Acid / Q000737:chemistry / Q000187:drug effects / Q000378:metabolism*; D000072482:Retinoic Acid Receptor alpha; D027561:Salvia miltiorrhiza
chemical_list: D045784:Abietanes; D004365:Drugs, Chinese Herbal; C000607071:RARA protein, human; D018168:Receptors, Retinoic Acid; D000072482:Retinoic Acid Receptor alpha; C021751:tanshinone; C028972:dan-shen root extract