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Cent Nerv Syst Agents Med Chem ; 20(2): 128-143, 2020.
Artigo em Inglês | MEDLINE | ID: mdl-32065095


BACKGROUND: Drugs used for Parkinson's disease (PD) are mainly responsible for only relieving major symptoms, but may present several side effects that are typical of such pharmacological treatment. METHODS: This study aimed to use in silico methods for drug designing inhibitors of the PD therapeutic target, monoamine oxidase B (MAO-B). Thus, 20 MAO-B inhibitors from the BindingDB database were selected followed by a calculation of their descriptors at DFT B3LYP/6-31G** level of theory. RESULTS: Statistical analysis considering a Pearson correlation matrix led to the selection of electrophilicity index as a descriptor related to the biological activity of inhibitors. Furthermore, based on the prediction of suitable ADME/Tox properties, the molecule CID 54583085 was selected as a template to carry out structural modifications to obtain 3 analogues, whereas molecules B and C showed significant improvement in mutagenicity and carcinogenicity, in relation to the template. CONCLUSION: Thus, it is concluded that the proposed modifications led us to satisfactory results, since there was an improvement in the toxicological properties of molecules, however, further studies must be carried out to evaluate their biological activities as possible MAO-B inhibitors for PD treatment.

Antiparkinsonianos/química , Desenho de Fármacos , Inibidores da Monoaminoxidase/química , Monoaminoxidase/metabolismo , Doença de Parkinson/enzimologia , Antiparkinsonianos/uso terapêutico , Humanos , Inibidores da Monoaminoxidase/uso terapêutico , Doença de Parkinson/tratamento farmacológico , Eletricidade Estática , Resultado do Tratamento
PLoS One ; 15(1): e0225514, 2020.
Artigo em Inglês | MEDLINE | ID: mdl-31929529


Based on ethnopharmacological studies, a lot of plants, as well as its compounds, have been investigated for the potential use as wound healing agents. In Brazil, Curatella americana is traditionally used by local people to treat wounds, ulcers and inflammations. However, to the best of our knowledge, its traditional use in the treatment of wounds has not been validated by a scientific study. Here, some compounds, many of them flavonoids, were identified in the hydroethanolic extract from the leaves of C. americana (HECA) by LC-HRMS and LC-MS/MS. Besides that, solutions containing different concentrations of HECA and a gel produced with this extract were evaluated for its antimicrobial, coagulant and wound healing activities on an excision mouse wound model as well as its acute dermal safety. A total of thirteen compounds were identified in HECA, mainly quercetin, kaempferol and glucoside derivatives of both, besides catechin and epicatechin known as wound healing agents. The group treated with 1% of HECA exhibited highest wound healing activity and best rate of wound contraction confirmed by histopathology results. The present study provides scientific evidence of, this extract (HECA) possess remarkable wound healing activity, thereby, supporting the traditional use.

Dilleniaceae/química , Extratos Vegetais/farmacologia , Cicatrização/efeitos dos fármacos , Animais , Anti-Infecciosos/química , Anti-Infecciosos/farmacologia , Brasil , Catequina/isolamento & purificação , Cromatografia Líquida , Flavonoides/química , Flavonoides/farmacologia , Glucosídeos/química , Glucosídeos/isolamento & purificação , Humanos , Quempferóis/química , Quempferóis/isolamento & purificação , Camundongos , Extratos Vegetais/química , Folhas de Planta/química , Quercetina/química , Quercetina/isolamento & purificação , Espectrometria de Massas em Tandem