Publicação
Valerenic Acid and its anxiolytic potential through interaction with GABAA receptors: an in silico study
| Resumo: | Objective: To analyze the anxiolytic potential of Valerenic Acid through in silico molecular coupling to GABAA-type receptors. Methodology: This was a quantitative, descriptive study with experimental character. To confirm the validity of the methodology during molecular coupling, a redocking was performed using the native molecule of Diazepam crystallized with the GABAA receptor. The interactions already presented by Diazepam with the receptor were used for comparative purposes with the Valerenic Acid interactions. The structures of the compounds were obtained by PubChem platform. For the three-dimensional representation of the structures was used ChimeraX program. To perform the entire docking procedure, Biovia Discovery Studio, Avogadro, AutoDock Tools and AutoDock Vina softwares were used. Results: It was found that among all demonstrated affinity values, taking into account their electronegativity, the acid Valerenic was the one who showed less energy expenditure. It is also noted that the compound in question violates only the LogP parameter, which makes it a good candidate for a possible new drug. Conclusion: Using in silico study, it was possible to analyze the anxiolytic potential of valerenic acid. Through the use of Diazepam and its interactions with the GABAA receptor as a parameter, it was possible to identify that Valerenic Acid has interactions with minimal energy expenditure, and consequently acceptable affinity values. |
|---|---|
| Autores principais: | Gomes, José Gabriel Fontenele |
| Outros Autores: | Silva, Liliam With Monalisa Araujo; Andrade, Weslley Tiago Bitencourt de; Gomes, Anne Karolinne Melo de Andrade; Magalhães, Clara Rita de Sousa; Mesquita, Ruth Silva de; Gomes, Pollyana Morais de Oliveira; Silva, Gabriel Felipe Alcobaça; Leite, Neirigelson Ferreira de Barros |
| Assunto: | Valerenic Acid GABAA Anxiety In silico. Ácido Valerénico GABAA Ansiedad In silico. Ácido Valerênico GABAA Ansiedade In silico. |
| Ano: | 2021 |
| País: | Brasil |
| Tipo de documento: | artigo |
| Tipo de acesso: | unknown |
| Instituição associada: | IBICT |
| Idioma: | português |
| Origem: | Oasisbr |
| Resumo: | Objective: To analyze the anxiolytic potential of Valerenic Acid through in silico molecular coupling to GABAA-type receptors. Methodology: This was a quantitative, descriptive study with experimental character. To confirm the validity of the methodology during molecular coupling, a redocking was performed using the native molecule of Diazepam crystallized with the GABAA receptor. The interactions already presented by Diazepam with the receptor were used for comparative purposes with the Valerenic Acid interactions. The structures of the compounds were obtained by PubChem platform. For the three-dimensional representation of the structures was used ChimeraX program. To perform the entire docking procedure, Biovia Discovery Studio, Avogadro, AutoDock Tools and AutoDock Vina softwares were used. Results: It was found that among all demonstrated affinity values, taking into account their electronegativity, the acid Valerenic was the one who showed less energy expenditure. It is also noted that the compound in question violates only the LogP parameter, which makes it a good candidate for a possible new drug. Conclusion: Using in silico study, it was possible to analyze the anxiolytic potential of valerenic acid. Through the use of Diazepam and its interactions with the GABAA receptor as a parameter, it was possible to identify that Valerenic Acid has interactions with minimal energy expenditure, and consequently acceptable affinity values. |
|---|
Atividades financiadas
Não foram encontrados projetos financiados.