Exploring the mechanism of Buxue Yimu Pill on hemorrhagic anemia through molecular docking, network pharmacology and experimental validation.
10.1016/S1875-5364(21)60104-8
- Author:
Yan XIONG
1
;
Xu-Yuan CAO
1
;
Bo-Yu LIU
1
;
Yong-Qi DAI
1
;
Heng-Jun ZHOU
1
;
Juan-Juan HE
2
;
Yun GONG
3
;
Xue-Wen WU
4
;
Huai-Bo TANG
5
Author Information
1. Department of Chemical and Pharmaceutical Engineering, School of Chemical Engineering, Xiangtan University, Xiangtan 411105, China.
2. Zhuzhou Qianjin Pharmaceutical Co., Ltd., Zhuzhou 412000, China.
3. Zhuzhou Qianjin Pharmaceutical Co., Ltd., Zhuzhou 412000, China. Electronic address: gongyun2002@126.com.
4. Department of Chemical and Pharmaceutical Engineering, School of Chemical Engineering, Xiangtan University, Xiangtan 411105, China. Electronic address: wxw@xtu.edu.cn.
5. Department of Chemistry, School of Chemistry, Xiangtan University, Xiangtan 411105, China.
- Publication Type:Journal Article
- Keywords:
Buxue Yimu Pill;
Experimental pharmacology;
GC-MS;
Hemorrhagic anemia;
Molecular docking;
Network pharmacology;
UPLC/Q-TOF-MS/MS
- MeSH:
Anemia/drug therapy*;
Drugs, Chinese Herbal;
Humans;
Molecular Docking Simulation;
Network Pharmacology;
Tandem Mass Spectrometry
- From:
Chinese Journal of Natural Medicines (English Ed.)
2021;19(12):900-911
- CountryChina
- Language:English
-
Abstract:
Buxue Yimu Pill (BYP) is a classic gynecological medicine in China, which is composed of Angelica sinensis (Oliv.) Diels, Leonurus japonicus Houtt, Astragalus membranaceus (Fisch.) Bunge, Colla corii asini and Citrus reticulata Blanco. It has been widely used in clinical therapy with the function of enriching Blood, nourishing Qi, and removing blood stasis. The current study was designed to determine the bioactive molecules and therapeutic mechanism of BYP against hemorrhagic anemia. Herein, GC-MS and UPLC/Q-TOF-MS/MS were employed to identify the chemical compounds from BYP. The genecards database (https: //www.genecards.org/) was used to obtain the potential target proteins related to hemorrhagic anemia. Autodock/Vina was adopted to evaluate the binding ability of protein receptors and chemical ligands. Gene ontology and KEGG pathway enrichment analysis were conducted using the ClusterProfiler. As a result, a total of 62 candidate molecules were identified and 152 targets related to hemorrhagic anemia were obtained. Furthermore, 34 active molecules and 140 targets were obtained through the virtual screening experiment. The data of molecular-target (M-T), target-pathway (T-P), and molecular-target-pathway (M-T-P) network suggested that 32 active molecules enhanced hematopoiesis and activated the immune system by regulating 57 important targets. Pharmacological experiments showed that BYP significantly increased the counts of RBC, HGB, and HCT, and significantly down-regulated the expression of EPO, IL-6, CSF3, NOS2, VEGFA, PDGFRB, and TGFB1. The results also showed that leonurine, leonuriside B, leosibiricin, ononin, rutin, astragaloside I, riligustilide and levistolide A, were the active molecules closely related to enriching Blood. In conclusion, based on molecular docking, network pharmacology and validation experiment results, the enriching blood effect of BYP on hemorrhagic anemia may be associated with hematopoiesis, anti-inflammation, and immunity enhancement.
