Prediction of material foundation of Ling-Gui-Zhu-Gan decoction for chronic heart failure based on molecular docking

Abstract

Ling-Gui-Zhu-Gan decoction (LGZGD) is a classic Chinese herbal formula, which has been used to prevent and treat chronic heart failure (HF). Reliable therapeutics of LGZGD has also been confirmed in clinical practice. In this study, molecular docking has explored the mechanism of LGZGD as an effective treatment for heart failure. Twenty-one known active compounds of LGZGD in serum were screened based on twelve key receptors involved in myocardial damage. There were fourteen active molecules of LGZGD combined strongly with five or more than five protein targets after molecular docking, only seven active molecules of LGZGD combined strongly with ten or more than ten protein targets. The molecular docking provided a forceful tool for searching material foundation and the mechanism of action of TCM formula.