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1.
Zhongguo Zhong Yao Za Zhi ; 46(16): 4061-4068, 2021 Aug.
Artigo em Chinês | MEDLINE | ID: mdl-34467715

RESUMO

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.


Assuntos
Medicamentos de Ervas Chinesas , Neoplasias , Animais , Medicamentos de Ervas Chinesas/farmacologia , Chumbo , Simulação de Acoplamento Molecular , Neoplasias/tratamento farmacológico , Neoplasias/genética , Ratos , Transdução de Sinais
2.
Molecules ; 26(7)2021 Mar 25.
Artigo em Inglês | MEDLINE | ID: mdl-33805990

RESUMO

Four new gallate derivatives-ornusgallate A, ent-cornusgallate A, cornusgallate B and C (1a, 1b, 2, 3)-were isolated from the wine-processed fruit of Cornus officinalis. Among them, 1a and 1b are new natural compounds with novel skeletons. Their chemical structures were elucidated by comprehensive spectroscopy methods including NMR, IR, HRESIMS, UV, ECD spectra and single-crystal X-ray diffraction analysis. The in vitro anti-inflammatory activities of all compounds were assayed in RAW 264.7 cells by assessing LPS-induced NO production. As the result, all compounds exhibited anti-inflammatory activities at attested concentrations. Among the tested compounds, compound 2 exhibited the strongest anti- inflammatory activity.


Assuntos
Anti-Inflamatórios , Cornus/química , Frutas/química , Ácido Gálico , Animais , Anti-Inflamatórios/química , Anti-Inflamatórios/isolamento & purificação , Anti-Inflamatórios/farmacologia , Ácido Gálico/análogos & derivados , Ácido Gálico/química , Ácido Gálico/isolamento & purificação , Ácido Gálico/farmacologia , Lipopolissacarídeos/toxicidade , Camundongos , Óxido Nítrico/metabolismo , Células RAW 264.7
3.
Sci Rep ; 10(1): 4383, 2020 Mar 04.
Artigo em Inglês | MEDLINE | ID: mdl-32127630

RESUMO

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

4.
Sci Rep ; 10(1): 1442, 2020 01 29.
Artigo em Inglês | MEDLINE | ID: mdl-31996737

RESUMO

Discovering anticancer drugs that do not have adverse side effects has been a developing research field worldwide in recent decades. In this work, four previously undescribed cytotoxic diterpenoids were isolated from the aerial parts of Isodon excisoides. Interestingly, these four diterpenoids were two pairs of tautomers that were first reported in plants. Their structures were further elucidated using various spectroscopic methods. The tautomerization phenomenon and mechanism for these two pairs of tautomers were emphatically described. The theoretical simulation results indicated that the diterpene tautomerization is greatly related to certain factors, including the existence of a transition state, the change of bond length and the level of conversion energy; the tautomerization for the two pairs of tautomers is mainly caused by proton transfer. For bioassays, the cytotoxicities of the tautomers against five human cancer cell lines were also investigated. The results indicated that each of the four diterpenoids showed significant cytotoxicity in at least three cell lines and could serve as potential anticancer agents for further investigation.


Assuntos
Antineoplásicos/química , Neoplasias do Colo/tratamento farmacológico , Alcaloides Diterpenos/química , Antineoplásicos/isolamento & purificação , Antineoplásicos/farmacologia , Apoptose , Alcaloides Diterpenos/isolamento & purificação , Alcaloides Diterpenos/farmacologia , Descoberta de Drogas , Células HCT116 , Humanos , Isodon , Estrutura Molecular , Análise Espectral
5.
Nat Prod Res ; 34(14): 2007-2013, 2020 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-30732477

RESUMO

Two new compounds, (7R, 2E, 5E)-3,5,7-trimethyl-2,5-octadienedioic-8-methyl ester (1) and neovasipyridone G (3), together with a new natural product compound (7R,2E,5E)-3,5,7-trimethyl-2,5-octadienedioic acid (2), and six known compounds (4-9) were isolated from Penicillium sp. SYPF7381. Their structures were elucidated on the basis of extensive spectroscopic analysis, and the absolute configurations of compounds 1 and 2 were determined by optical rotation. The absolute configuration of compound 3 was determined by means of electronic circular dichroism (ECD) calculation. In addition, the in vitro anti-inflammatory activities of all compounds were assayed in RAW 264.7 cells by assessing LPS-induced NO production. Furthermore, the structure-antiinflammation activity relationships for these isolated compounds were summarized based on the experimental as well as the docking results.


Assuntos
Produtos Biológicos/isolamento & purificação , Penicillium/química , Animais , Anti-Inflamatórios/química , Anti-Inflamatórios/isolamento & purificação , Anti-Inflamatórios/farmacologia , Produtos Biológicos/química , Produtos Biológicos/farmacologia , Dicroísmo Circular , Ésteres/isolamento & purificação , Camundongos , Conformação Molecular , Estrutura Molecular , Piridonas/isolamento & purificação , Células RAW 264.7 , Relação Estrutura-Atividade
6.
Nat Prod Res ; 34(13): 1884-1890, 2020 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-30760040

RESUMO

(+) Benzomalvins E (1) and (-) Benzomalvins E (2), a pair of epimeric derivatives, together with three known benzomalvins (3-5), were isolated from solid cultures of a interrhizospheric fungus Penicillium sp. SYPF 8411. The planar structure of (+) Benzomalvins E (1) has been previously reported. While, the absolute configuration of compound 1 was established by X-ray crystallographic analysis for the first time. The planar structure of the new compound 2 were elucidated by detailed interpretation of their HR ESI-TOF MS and NMR spectroscopic data. The absolute configuration of compound 2 was established by Rh2(OCOCF3)4-induced CD spectral data and the electronic circular dichroic (ECD) method. Furthermore, the epimerization induced by pH, temperature and H2O was revealed. Benzomalvins (1-3, 5), a type of indoximod, enhanced the cytotoxic capability of 5-fluorouracil against A549.


Assuntos
Benzodiazepinas/isolamento & purificação , Codonopsis/microbiologia , Penicillium/química , Rizosfera , Células A549 , Benzodiazepinas/química , Benzodiazepinas/farmacologia , Cristalografia por Raios X , Citotoxinas/isolamento & purificação , Citotoxinas/farmacologia , Humanos , Espectroscopia de Ressonância Magnética , Conformação Molecular , Solo/química
7.
Nat Prod Res ; : 1-7, 2019 Oct 12.
Artigo em Inglês | MEDLINE | ID: mdl-31607167

RESUMO

One new ent-Kaurane diterpenoid (1) was isolated from the ethyl acetate fraction of Isodon henryi. Along with ten diterpenoids (2-11) were isolated from this plant for the first time, including six 7,20-epoxy diterpenoids, three enmenol-type diterpenoids and one 6,7-seco-ent-kaurene diterpenoid. Their structures were elucidated by 1 D and 2 D NMR, confirmed by HRESIMS and electronic circular dichroism analyses. Furthermore, the cytotoxicities of twelve compounds were investigated in five human cancer cell lines, including A2780, BGC-823, HCT-116, HepG2 and HeLa. And the IC50 values of these diterpenoids ranged from 2.1 to 88.8 µM in the tested cell lines. Based on the molecular structures of 12 compounds and the bioassay results, it suggests that α,ß-unsaturated pentanone is the cytotoxic active site of 7,20 epoxy ent-kaurane diterpenoid, but it does not contribute much to enmenol-type diterpenoid.

8.
J Asian Nat Prod Res ; 21(5): 442-448, 2019 May.
Artigo em Inglês | MEDLINE | ID: mdl-29607660

RESUMO

Pfaffia paniculata is a commercialized dietary supplement used as the substitute for the Asian ginseng in Brazil. We conducted the systematic isolation of the EtOAc fraction with anti-inflammatory effect and two new triterpenoids, along with 26 known compounds were characterized by means of MS and NMR analysis. Interestingly, the new compound 1 is the first seco-ring triterpenoid reported in the Pfaffia genus. Furthermore, among the known compounds, 14 and 15 exhibited anti-inflammatory activity in Caco-2 cells, but two new compounds showed no anti-inflammatory.


Assuntos
Amaranthaceae/química , Raízes de Plantas/química , Triterpenos/química , Triterpenos/farmacologia , Antineoplásicos Fitogênicos/química , Antineoplásicos Fitogênicos/farmacologia , Células CACO-2 , Humanos
9.
J Asian Nat Prod Res ; 18(10): 945-51, 2016 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-27156969

RESUMO

A new sesquiterpene lactone glycoside (1) and a new quinic acid methyl ester (2) were isolated from Patrinia villosa, together with another two known compounds chlorogenic acid n-butyl ester (3), 3, 4-di-O-caffeoylquinic acid methyl ester (4). Their structures were established using 1D/2D-NMR spectroscopy, mass spectrometry, and comparing with spectroscopic data reported in the literature.


Assuntos
Medicamentos de Ervas Chinesas/isolamento & purificação , Glicosídeos/isolamento & purificação , Lactonas/isolamento & purificação , Patrinia/química , Ácido Quínico/análogos & derivados , Sesquiterpenos/isolamento & purificação , Ácido Clorogênico , Medicamentos de Ervas Chinesas/química , Glicosídeos/química , Lactonas/química , Estrutura Molecular , Ressonância Magnética Nuclear Biomolecular , Ácido Quínico/química , Ácido Quínico/isolamento & purificação , Sesquiterpenos/química
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