Discovery and activity verification of reniformin A as an anti-tumor leading compound.
10.19540/j.cnki.cjcmm.20210419.301
- Author:
Man GONG
1
;
Lian-He YANG
2
;
Li-Li ZHU
1
;
Qing-Mei FENG
1
;
Er-Ping XU
3
;
Li-Ping DAI
3
;
Zhi-Min WANG
4
Author Information
1. Henan University of Chinese Medicine Zhengzhou 450046, China Engineering Technology Research Center for Comprehensive Development and Utilization of Authentic Medicinal Materials from Henan Zhengzhou 450046, China.
2. Henan University of Chinese Medicine Zhengzhou 450046, China.
3. Henan University of Chinese Medicine Zhengzhou 450046, China Engineering Technology Research Center for Comprehensive Development and Utilization of Authentic Medicinal Materials from Henan Zhengzhou 450046, China Henan Zhongjing Key Laboratory of Prescription Zhengzhou 450046, China.
4. Henan University of Chinese Medicine Zhengzhou 450046, China Engineering Technology Research Center for Comprehensive Development and Utilization of Authentic Medicinal Materials from Henan Zhengzhou 450046, China Institute of Chinese Materia Medica,China Academy of Chinese Medical Sciences Beijing 100700, China.
- Publication Type:Journal Article
- Keywords:
leading compound;
molecular docking;
reniformin A;
reverse prediction;
toxicity prediction
- MeSH:
Animals;
Drugs, Chinese Herbal/pharmacology*;
Lead;
Molecular Docking Simulation;
Neoplasms/genetics*;
Rats;
Signal Transduction
- From:
China Journal of Chinese Materia Medica
2021;46(16):4061-4068
- CountryChina
- Language:Chinese
-
Abstract:
Reverse prediction and molecular docking techniques were employed to evaluate the feasibility of reniformin A(RA) as an anti-tumor leading compound. Based on the reverse prediction, network pharmacology was used to construct a "disease-compound-target-pathway" network. Thirty-nine tumor-related targets of RA were predicted, which participated in the regulation of multiple cellular activities such as apoptosis, cell cycle, and tumor metastasis, and regulated estrogen signal transduction and inflammatory response. Discovery Studio 2020 was adopted for molecular docking and toxicity prediction(TOPKAT). As revealed by the results, the binding affinity of RA with the tumor-related targets ABL1, ESR1, SRC and BCL-XL was stronger than that of oridonin(OD), while its mutagenicity, rodent carcinogenesis, and oral LD_(50) in rats were all inferior to that of OD. Furthermore, in vitro experiments were performed to confirm the anti-tumor activity of RA, and the mechanism was preliminarily discussed. The results demonstrated that RA was superior to OD in cytotoxicity, inhibition of cell colony formation, and induction of apoptosis. RA, possessing potent anti-tumor activity, is expected to be a new anti-tumor leading compound.
