Critical Care: Mechanisms of Infections |

To Disclose the Anti-Infection/Inflammatory Mechanism of Terpenoids From Houttuynia Cordata in Virtue of Molecular Simulation FREE TO VIEW

Yi Jin, PhD; Liping Yang, PhD; Xin Hu, PhD
Author and Funding Information

Beijing Hospital, Beijing, China

Copyright 2016, American College of Chest Physicians. All Rights Reserved.

Chest. 2016;149(4_S):A179. doi:10.1016/j.chest.2016.02.185
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SESSION TITLE: Mechanisms of Infections

SESSION TYPE: Original Investigation Slide

PRESENTED ON: Sunday, April 17, 2016 at 04:00 PM - 05:00 PM

PURPOSE: We focus on the compounds from the volatile oil (terpenoids) of Houttuynia Cordata and investigate its potential protein targets, in order to reveal its anti-infection and anti-inflammatory mechanism in human body.

METHODS: The compounds of known terpenoids with structures from Houttuynia Cordata were collected from published literatures. These terpenoids were used to match the pharmacophores of proteins (more than 110,000) in the database of Discovery Studio (DS4.0). Potential target proteins were filtered out according to the fit value after matching and were used to conduct CDOCKER with selected terpenoids respectively. Target proteins were found by binding energy and intramolecular potential energy and could be used to reveal the anti-infection and anti-inflammatory mechanism.

RESULTS: We collected 102 molecules of known terpenoids with 768 stereo structure from Houttuynia Cordata. After ligand profiler, about 71,500 pharmacophores were hit, including 854 proteins. After CDOCKER, 260 proteins were filtered out as potential targets. Finally, we find that the potential targets are hydrolases (especial PDE, coagulation factor, rennin and methionine aminopeptidase), cell cycle proteins (especial cell division protein kinase 2, kinesin-like protein kif11 and MDM4 protein), chaperone (hsp), cell adhesion protein (integrin α), hormone receptor (progesterone receptor), gene regulation proteins (PPARγ), glutathione reductase. In addition, the terpenoids could also bind with the myosin in Dictyostelium discoideum, β-lactamase TEM and β-glucuronidase in E. coli, β-cryptogein in Phytophthora Cryptogea, cell invasion protein in Salmonella Enteric and replicase polyprotein 1ab in SARS coronavirus.

CONCLUSIONS: First time, molecular simulation is used by us to exploit molecular mechanism of a herb medicine instead to discover a new drug. We found that some terpenoids from Houttuynia Cordata could bind some proteins or enzymes that participate in the process of infection and inflammation. Furthermore, these terpenoids could also interact with some proteins from bacteria, virus or fungus. The diverse targets are included in several different pathways and through a network to fulfill its pharmacological action.

CLINICAL IMPLICATIONS: Our research will give a great help for global world to recognize on molecular level how a herb, Houttuynia Cordata, conducts its efficacy on anti-infection and anti-inflammatory. It will help clinical doctors to choose herbal medicine, an alternative medicine, to save more patients in near future.

DISCLOSURE: The following authors have nothing to disclose: Yi Jin, Liping Yang, Xin Hu

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