主 办:北 京 中 医 药 大 学
ISSN 1006-2157 CN 11-3574/R

JOURNAL OF BEIJING UNIVERSITY OF TRADITIONAL CHINESE MEDICINE ›› 2020, Vol. 43 ›› Issue (1): 66-73.doi: 10.3969/j.issn.1006-2157.2020.01.012

• Chinese Medicinal Chemistry • Previous Articles     Next Articles

Study on the mechanism of anti-gastritis effect of Mongolian medicine Shudage-4 based on molecular docking technology*

Zhu Xiaoling1, Li Binxin2, Dong Yu2#   

  1. 1 Department of Pharmacy, Inner Mongolia International Mongolian Hospital, Inner Mongolia 010065, China;
    2 College of Pharmacy, Inner Mongolia Medical University, Inner Mongolia 010110, China
  • Received:2019-08-15 Published:2020-02-21
  • Contact: Prof. Dong Yu, Ph. D., Doctoral Supervisor.College of Pharmacy, Inner Mongolia Medical University. Jinshan economic development zone, Hohhot city, Inner Mongolia 010110, China. E-mail: dongyu010@126.com
  • Supported by:
    National Natural Science Foundation of China (No.81660703), Key Project of Science and Technology Plan of Inner Mongolia (No.1615001), Major Projects of the Natural Science Foundation of Inner Mongolia (No.2019ZD16)

Abstract: Objective To study the chemical compositions and gastritis-related targets in Mongolian medicine Shudage-4 based on molecular docking, and to explore the interaction between chemical compositions and related targets. Methods A total of twenty-eight compounds and seven targets related to gastritis were selected based on previous study of network pharmacology and were docked separately. The binding free energy was determined and the interaction between receptor and ligand was analyzed. Results The compounds with anti-gastritis activity screened from Shudage-4 were found to have low binding free energy and high binding activities to cyclooxygenase-2 (COX-2). Moreover, stigmasterol, oleanolic acid, sitosterol, isoalantolactone, costunolide, alpinia trimethyl ether, quercetin, alantolactone, rhamnetin, dehydrocostus lactone, alpinia, kaempferol, kaempferide, and curcumin have lower binding free energy with targets such as COX-2. Conclusion This paper provides reference for further study on material basis of Mongolian medicine Shudage-4 in the treatment of gastritis through the molecular docking investigation of chemical compositions and targets related to gastritis.

Key words: Shudage-4, chemical compositions, interaction, molecular docking

CLC Number: 

  • R284