QIAO Lian-sheng, GUO Yi-ran, ZHANG Yan-ling. Fragment and Similarity based on Virtual Screening for Anti-asthma Traditional Chinese Medicine[J]. Chinese journal of experimental traditional medical formulae, 2013, 19(12): 310-314.
DOI:
QIAO Lian-sheng, GUO Yi-ran, ZHANG Yan-ling. Fragment and Similarity based on Virtual Screening for Anti-asthma Traditional Chinese Medicine[J]. Chinese journal of experimental traditional medical formulae, 2013, 19(12): 310-314. DOI: 10.11653/syfj2013120310.
Fragment and Similarity based on Virtual Screening for Anti-asthma Traditional Chinese Medicine
Objective: To obtain new potential active traditional Chinese medicine (TCM) compounds for the prevention and treatment of asthma. Method: The drugs with anti-asthma activity were collected from Drugbank database. Two virtual screening methods
active fragment-based and structural similarity-based
were used respectively for the screening of potential active TCM compounds from traditional Chinse medicine database (TCMD 2009). Combined the principles and methods of TCM
the source TCM of the hit compounds were then traced for the formulating prescription against asthma. Result: Thirty-six drugs with the action on eight targets were obtained from the Drugbank database. Seventy-two potential active compounds
which come from 39 commonly used TCM
were hit by virtual screening. Some of the source TCM have been demonstrated to have the anti-asthma effect
such as ephedra
pinellia
asarum
ginger
earthworm
licorice
ophiopogon
aster
evodia and so on. The principle of clearing lung-heat and removing phlegm for lowering adverse qi is always used for the treatment of thermal asthma
while the warming lung for dispelling cold and removing phlegm is for cold asthma. Two prescriptions were discussed for thermal and cold asthma respectively. The prescription consisted by ephedra
pinellia
ginger
licorice was discussed for cold asthma
while the prescription of ephedra
earthworm
licorice for thermal asthma. Conclusion: The results showed that the application of fragment-based search and similarity search methods are feasible for the discovery of Chinese medicine.
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Institute of Information on Traditional Chinese Medicine,China Academy of Chinese Medical Sciences
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