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An investigation of small GTPases in relation to liver tumorigenesis using traditional Chinese medicine.


ABSTRACT: Recently, an important topic of liver tumorigenesis had been published in 2013. In this report, Ras and Rho had defined the relation of liver tumorigenesis. The traditional Chinese medicine (TCM) database has been screened for molecular compounds by simulating molecular docking and molecular dynamics to regulate Ras and liver tumorigenesis. Saussureamine C, S-allylmercaptocysteine, and Tryptophan are selected based on the highest docking score than other TCM compounds. The molecular dynamics are helpful in the analysis and detection of protein-ligand interactions. Based on the docking poses, hydrophobic interactions, and hydrogen bond variations, this research surmises are the main regions of important amino acids in Ras. In addition to the detection of TCM compound efficacy, we suggest Saussureamine C is better than the others for protein-ligand interaction.

SUBMITTER: Hung TC 

PROVIDER: S-EPMC4090509 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature

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An investigation of small GTPases in relation to liver tumorigenesis using traditional Chinese medicine.

Hung Tzu-Chieh TC   Lee Wen-Yuan WY   Chen Kuen-Bao KB   Chan Yueh-Chiu YC   Chen Calvin Yu-Chian CY  

BioMed research international 20140619


Recently, an important topic of liver tumorigenesis had been published in 2013. In this report, Ras and Rho had defined the relation of liver tumorigenesis. The traditional Chinese medicine (TCM) database has been screened for molecular compounds by simulating molecular docking and molecular dynamics to regulate Ras and liver tumorigenesis. Saussureamine C, S-allylmercaptocysteine, and Tryptophan are selected based on the highest docking score than other TCM compounds. The molecular dynamics are  ...[more]

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