An Investigation of Small GTPases in relation to Liver Tumorigenesis Using Traditional Chinese Medicine

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 dynamic...

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Published in:BioMed research international 2014-01, Vol.2014 (2014), p.1-11
Main Authors: Hung, Tzu-Chieh, Lee, Wen-Yuan, Chen, Kuen-Bao, Chan, Yueh-Chiu, Chen, Calvin Yu-Chian
Format: Article
Language:English
Subjects:
Binding Sites
Cancer
Cancer therapies
Carcinogenesis - genetics
Chinese medicine
Colleges & universities
Crystal structure
Guanosine triphosphatase
Hospitals
Humans
Hydrogen Bonding
Ligands
Liver
Liver cancer
Liver Neoplasms - drug therapy
Liver Neoplasms - genetics
Liver Neoplasms - pathology
Medical research
Medicine, Chinese
Medicine, Chinese Traditional
Molecular Docking Simulation
Molecular Dynamics Simulation
Monomeric GTP-Binding Proteins - genetics
Monomeric GTP-Binding Proteins - metabolism
Proteins
Proto-Oncogene Proteins p21(ras) - genetics
rho-Associated Kinases - genetics
Simulation
Tumorigenesis
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creator Hung, Tzu-Chieh
Lee, Wen-Yuan
Chen, Kuen-Bao
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Chen, Calvin Yu-Chian
description 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.
doi_str_mv 10.1155/2014/428210
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subjects Binding Sites
Cancer
Cancer therapies
Carcinogenesis - genetics
Chinese medicine
Colleges & universities
Crystal structure
Guanosine triphosphatase
Hospitals
Humans
Hydrogen Bonding
Ligands
Liver
Liver cancer
Liver Neoplasms - drug therapy
Liver Neoplasms - genetics
Liver Neoplasms - pathology
Medical research
Medicine, Chinese
Medicine, Chinese Traditional
Molecular Docking Simulation
Molecular Dynamics Simulation
Monomeric GTP-Binding Proteins - genetics
Monomeric GTP-Binding Proteins - metabolism
Proteins
Proto-Oncogene Proteins p21(ras) - genetics
rho-Associated Kinases - genetics
Simulation
Tumorigenesis
title An Investigation of Small GTPases in relation to Liver Tumorigenesis Using Traditional Chinese Medicine
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