Screening of anti-depressant active ingredients in Acori Tatarinowii Rhizoma based on molecular docking technique / 中草药

ABSTRACT

Objective: To screen the anti-depressant active ingredients in Acori Tatarinowii Rhizoma by molecular docking technique. Methods: All the chemical constituents of Acori Tatarinowii Rhizoma were obtained by Traditional Chinese Medicine Pharmacology Database (TCMSP). Combined with oral bioavailability, 65 candidate compounds were obtained. The studied anti-depressant targets included monoamine oxidase A, dopamine transporter, serotonin transporter, and histamine H1 receptor. AutoDock Vina was used to explore the affinity and binding modes of the candidate compounds with the above targets. Results: There were 18 compounds from Acori Tatarinowii Rhizoma that could bind to the above four targets. Among them, four compounds could bind to four targets, three compounds could bind to two targets, and the other 11 compounds could interact with one target. Conclusion: Molecular docking technology can be used to investigate the molecular mechanism of Acori Tatarinowii Rhizoma and determine the active ingredients, which provides an alternative method for the discovery of novel anti-depressants and lead compounds from Chinese herbal medicines.