The Korea Journal of Herbology (대한본초학회지)

The Korea Association of Herbology (대한본초학회)
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Drug-likeness and Oral bioavailability for Chemical Compounds of Medicinal Materials Constituting Oryeong-san

오령산 구성약재 성분의 Drug-likeness와 Oral bioavailability

  • Kim, Sang-Kyun (Future Medicine Division, Korea Institute of Oriential Medicine) ;
  • Lee, Seungho (Future Medicine Division, Korea Institute of Oriential Medicine)
  • 김상균 (한국한의학연구원 미래의학부) ;
  • 이승호 (한국한의학연구원 미래의학부)
  • Received : 2018.06.18
  • Accepted : 2018.09.25
  • Published : 2018.09.30
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Abstract

Objectives : Oryeong-san was composed of Alismatis Rhizoma, Atractylodis Rhizoma Alba, Poria Sclerotium, Polyporus, Cinnamomi Cortex, and known to have hundreds of chemical compounds. The aim of this study was to screen chemical compounds constituting Oryeong-san with the drug-likeness and oral bioavailability from the analysis of their physicochemical properties. Methods : A list of chemical compounds of Oryeong-san was obtained from TM-MC(database of medicinal materials and chemical compounds in Northeast Asian traditional medicine). To remove redundant compounds, the SMILES (Simplified Molecular Input Line Entry System) strings of each compound were identified. All of the physicochemical properties for the compounds were calculated using the DruLiTo(Drug Likeness Tool). Drug-likeness was estimated by QED(Quantitative Estimate of Druglikeness) and OB(Oral bioavailability) was checked based on the Veber's rules. Results : A total of 475 compounds were obtained by eliminating duplication among 544 compounds of 5 medicinal materials. Analysis of the physicochemical properties revealed that the most common values were MW(molecular weight) 200~300 g/mol, ALOGP(octanol-water partition coefficient) 1~2, HBA(number of hydrogen bond acceptors) 0~1, HBD(number of hydrogen bond donors) 0, PSA(polar surface area) 0~50 angstrom, ROTB(number of rotatable bonds) 1, AROM(number of aromatic rings) 0, and ALERT(number of structural alerts) 1. QED had 93% of the values between 0.2 and 0.7, and OB had 90% of the value of TRUE. Conclusions : We in this paper screened the candidate active compounds of Oryeong-san using the QED and Veber's rules. In the future, we will use the screening results to analyze the mechanism of Oryeong-san based on systems pharmacology.

Keywords

References

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