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 traditionalmedicine. Its molecular mechanisms are still unclear. The present study utilized computational approaches touncover the potential targets of this compound. In this research, PharmMapper server was used as the inversedocking tool andnd the results were verified by Autodock vina in PyRx 0.8, and by DRAR-CPI, a server for drugrepositioning 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 modelmatching well the molecular features of Tanshinone IIA. Moreover, molecular docking and drug repurposingresults showed that the complex was also matched in terms of structure and chemical-protein interactions. Theseresults indicated that RARα may be a potential target of Tanshinone IIA for APL. The study can provide usefulinformation for further biological and biochemical research on natural compounds.