Alternative treatment method for gastric cancer by using Cymbopogon citratus through structural molecular biology and computer assisted drug design.

Abstract

Background: The Chinese medicine Cymbopogon citratus is formulated to treat stomach cancer caused by H. pylori. Along with smoking, drinking alcohol and partial gastric surgery for ulcers this is the leading cause of stomach cancer. However, the underlying molecular processes active components of this prescription and possible targets remain unclear. The identification of molecular processes of Cymbopogon citratus is important.

Methods: TCMSP database and Analysis software is used to find all the active ingredients present in Cymbopogon citratus. TCMSP and STITCH databases are used to know about the possible active sites in the structure of Cymbopogon citratus. A PPI network was built with both putative C. citratus targets and known gastric cancer therapeutic targets. Molecular docking is used to validate the ability of Cymbopogon citratus compounds to bind with the possible target molecules for treatment of gastric cancer by screening them.

 Findings: The methods to study the mechanisms of Cymbopogon citratus in the treatment of stomach cancer is done by researchers by using network pharmacology methods which includes construction of network, prediction of target, functional enrichment analysis and molecular docking. Molecular docking simulation revealed that the seven putative targets had a high affinity for the corresponding compounds.

Conclusion: Cymbopogon citratus' fundamental pharmacological actions and underlying mechanisms in the treatment of stomach cancer were comprehensively clarified by this innovative and scientific network pharmacology-based investigation.