가상 검색 및 시험관 시험을 이용한 총명탕 중 주성분들에 대한 약물작용 및 대사 예측

In silico Prediction and In vitro Screening of Biological Activities and Pharmacokinetics for the Major Compounds in Chong Myung Tang

Chong Myung Tang is consisted of three medicinal herbs (Acori Graminei Rhizoma, Polygalae Radix and Hoelen cum Radix). It has been used as a medicine for the purpose of learning and memory improvement. In this paper, Chong Myung Tang was screened the biological activities for Alzheimer’s disease. The extract (70% ethanol) of Acori Graminei Rhizoma (1 mg/ml) showed that acetylcholinesterase (AChE) and amyloid beta (Aβ) peptide aggregation inhibitory potency are 43.1% and 76.5%, respectively. The extract of Polygalae Radix showed inhibitory activity against Aβ1-42 peptide aggregation (51.5%). To predict the drug-likeness, oral absorption ability, blood-brain barrier (BBB) penetraion rate, mutagenecity and carcinogenicity, in silico screening was performed against 16 compounds in the three medicinal herbs. According to the results, all compounds have appropriate chemical structures as medicines. The six compounds in Acori Graminei Rhizoma and the five compounds in Hoelen cum Radix showed excellent oral absorption rate and BBB penetration rate. The four compounds in Polygalae Radix showed excellent oral absorption rate, but their BBB penetration was presented low rate. And, the extract of Hoelen cum Radix didn’t show AChE and Aβ1-42 peptide aggregation inhibitory activities in vitro. Therefore, their activity in brain may be other mechanism. According to all of the results, in silico prediction technology is convenient and effective to determine biological active compounds in medicinal herbs.