Valerenic Acid and its anxiolytic potential through interaction with GABAA receptors: an in silico study
Keywords:Valerenic Acid; GABAA; Anxiety; In silico.
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.
Al-Attraqchi, O. H. A., Deb, P. K., & Al-Attraqchi, N. H. A. (2020). Review of the Phytochemistry and Pharmacological Properties of Valeriana officinalis. Current Traditional Medicine, 6(4), 260–277. https://doi.org/10.2174/2215083805666190314112755
Braga, J. E. F., Pordeus, L. C., Silva, A. T. M. C. d., Pimenta, F. C. F., Diniz, M. d. F. F. M., & Almeida, R. N. d. (2010). Ansiedade Patológica: Bases Neurais e Avanços na Abordagem Psicofarmacológica. Revista Brasileira de Ciências da Saúde, 14(2), 94–100. https://periodicos.ufpb.br/ojs2/index.php/rbcs/article/view/8207/5320sg=AOvVaw2YH4JR6ZF0ysqXKpd-K2BF
Calcaterra, N. E., & Barrow, J. C. (2014b). Classics in Chemical Neuroscience: Diazepam (Valium). ACS Chemical Neuroscience, 5(4), 253–260. https://doi.org/10.1021/cn5000056
Daina, A., Michielin, O., & Zoete, V. (2017). SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Reports, 7(1). https://doi.org/10.1038/srep42717
D´'Avila, L. I., Rocha, F. C., Rios, B. R. M., Pereira, S. G. S., & Piris, A. P. (2019). Processo Patológico do Transtorno de Ansiedade Segundo a Literatura Digital Disponível em Português – Revisão Integrativa. Revista Psicologia e Saúde. https://doi.org/10.20435/pssa.v0i0.922
Das, G., Shin, H.-S., Tundis, R., Gonçalves, S., Tantengco, O. A. G., Campos, M. G., Acquaviva, R., Malfa, G. A., Romano, A., Robles, J. A. H., Clores, M. Q., & Patra, J.-K. (2021). Plant Species of Sub-Family Valerianaceae-A Review on Its Effect on the Central Nervous System. Plants, 10(5), 1–29. https://www.mdpi.com/2223-7747/10/5/846
Gasteiger, J., & Marsili, M. (1978). A new model for calculating atomic charges in molecules. Tetrahedron Letters, 34(1). https://doi.org/10.1016/S0040-4039(01)94977-9
Gerhardt, T. E., & Silveira, D. T. (2009). Métodos de pesquisa. Editora da UFRGS. http://www.ufrgs.br/cursopgdr/downloadsSerie/derad005.pdf
Golan, D. E., Jr, A. H. T., Armstrong, E. J., & Armstrong, A. W. (2014). Princípios de Farmacologia: A base fisiopatológica da farmacologia (3a ed.). Guanabara Koogan.
Lagrange, A. H., & Grier, M. D. (2012). GABAergic Neurotransmission. Primer on the Autonomic Nervous System, 109–111. https://doi.org/10.1016/b978-0-12-386525-0.00022-6
Lunz, K., & Stappen, I. (2021). Back to the Roots—An Overview of the Chemical Composition and Bioactivity of Selected Root-Essential Oils. Molecules, 26(11), 1–51. https://www.mdpi.com/1420-3049/26/11/3155
Martin, E. I., Ressler, K. J., Binder, E., & Nemeroff, C. B. (2009). The Neurobiology of Anxiety Disorders: Brain Imaging, Genetics, and Psychoneuroendocrinology. Psychiatric Clinics of North America, 32(3), 549–575. https://doi.org/10.1016/j.psc.2009.05.004
Meng, X.-Y., Zhang, H.-X., Mezei, M., & Cui, M. (2011). Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery. Current Computer-Aided Drug Design, 7(1), 146–157. https://doi.org/10.2174/157340911795677602
Patriquin, M. A., & Mathew, S. J. (2017). The Neurobiological Mechanisms of Generalized Anxiety Disorder and Chronic Stress. Chronic Stress, 1, 247054701770399. https://doi.org/10.1177/2470547017703993
Rabello, M. M. (2016). Desenvolvimento e automação de metodologias in sílico para o estudo de complexos de inclusão utilizados na inovação terapêutica. Tese de Doutorado, Universidade Estadual Paulista, Brasil.
Rang, H. P., Ritter, J. M., Flower, R. J., & Henderson, G. (2016). Rang & Dale Farmacologia (8a ed.). Elsevier.
Santos, P. C. J. d. L. (2021). Livro-Texto Farmacologia. Atheneu.
Snelders, H. A. M. (1974). The reception of J. H. van’t Hoff’s theory of the asymmetric carbon atom. Journal of Chemical Education, 51(1), 2. https://doi.org/10.1021/ed051p2
Stahl, S. M. (2020). Psicofarmacologia: bases neurocientíficas e aplicações práticas (4a ed.). Guanabara Koogan.
Trott, O., & Olson, A. J. (2009). AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of Computational Chemistry, NA. https://doi.org/10.1002/jcc.21334
How to Cite
Copyright (c) 2021 José Gabriel Fontenele Gomes; Liliam With Monalisa Araujo Silva; Weslley Tiago Bitencourt de Andrade; Anne Karolinne Melo de Andrade Gomes; Clara Rita de Sousa Magalhães; Ruth Silva de Mesquita; Pollyama Morais de Oliveira Gomes; Gabriel Felipe Alcobaça Silva; Neirigelson Ferreira de Barros Leite
This work is licensed under a Creative Commons Attribution 4.0 International License.
Authors who publish with this journal agree to the following terms:
1) Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
2) Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
3) Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work.