Rapid discovery of tyrosinase inhibitors from Sophora flavescens:significance for comprehensive utilization of its non-medicinal resources.
10.19540/j.cnki.cjcmm.20210102003
- Author:
Pan TIAN
1
;
Zhong-Yuan GUO
2
;
Yun-Ge FANG
1
;
Ya-Fei MIAO
3
;
Liang-Mian CHEN
2
;
Xiao-Qian LIU
2
;
Chen-Xiao-Ning MENG
2
;
Hui-Min GAO
2
;
Zhi-Min WANG
4
Author Information
1. Tianjin University of Traditional Chinese Medicine Tianjin 300193,China National Engineering Laboratory of Quality Control Technology of Chinese Materia Medica,Institute of Chinese Materia Medica,China Academy of Chinese Medical Sciences Beijing 100700,China.
2. National Engineering Laboratory of Quality Control Technology of Chinese Materia Medica,Institute of Chinese Materia Medica,China Academy of Chinese Medical Sciences Beijing 100700,China.
3. National Engineering Laboratory of Quality Control Technology of Chinese Materia Medica,Institute of Chinese Materia Medica,China Academy of Chinese Medical Sciences Beijing 100700,China Yunnan University of Chinese Medicine Kunming 650500,China.
4. National Engineering Laboratory of Quality Control Technology of Chinese Materia Medica,Institute of Chinese Materia Medica,China Academy of Chinese Medical Sciences Beijing 100700,China School of Pharmacy,Henan University of Chinese Medicine Zhengzhou 450008,China.
- Publication Type:Journal Article
- Keywords:
Sophora flavescens;
molecular docking;
pharmacophore;
tyrosinase
- MeSH:
Animals;
Flavonoids;
Molecular Docking Simulation;
Monophenol Monooxygenase;
Plant Extracts/pharmacology*;
Plant Roots;
Sophora
- From:
China Journal of Chinese Materia Medica
2021;46(12):2889-2899
- CountryChina
- Language:Chinese
-
Abstract:
Sophorae Flavescentis Radix,derived from the root of Sophora flavescens in the Leguminosae family,has been widely used in the medicine,agriculture,animal husbandry,and daily chemical industry. A pharmacophore model-based method for rapid discovery of tyrosinase inhibitors( TIs) from S. flavescens was established by molecular docking under Lipinski rules,and verified by enzyme assays. Briefly,the chemical constituent database of S. flavescens( CDSF) was established based on the previous papers. Theoptimal pharmacophore model( OPM) was constructed by DS 2019 on the basis of known active TIs. Eighty-three hits predominated by flavonoids having higher fitting scores with OPM than the positive control were screened out,and subjected to molecular docking based on the three-dimensional structure of tyrosinase crystal protein. The potential TIs such as kurarinone and nor-kurarinone were rapidly discovered from the compounds with higher docking scores than the positive control under the Lipinski rules. The results were verified by the in vitro enzyme assays. The inhibition activities of tyrosinase from non-medicinal parts of S. flavescens were also tested to explore the relationship between the inhibition activity and chemical compositions. This study is expected to provide data support for the comprehensive application and development of S. flavescens and also a new method for the rapid discovery of active substances or functional constituents in the complex systems.
