Discovery and activity verification of reniformin A as an anti-tumor leading compound / 中国中药杂志
China Journal of Chinese Materia Medica
; (24): 4061-4068, 2021.
Article
in Zh
| WPRIM
| ID: wpr-888063
Responsible library:
WPRO
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.
Key words
Full text:
1
Database:
WPRIM
Traditional Medicines:
Medicinas_tradicionales_de_asia
/
Medicina_china
Main subject:
Drugs, Chinese Herbal
/
Signal Transduction
/
Molecular Docking Simulation
/
Lead
/
Neoplasms
Language:
Zh
Journal:
China Journal of Chinese Materia Medica
Year:
2021
Type:
Article