Valerenic Acid and its anxiolytic potential through interaction with GABAA receptors: an in silico study

Authors

DOI:

https://doi.org/10.33448/rsd-v10i13.20677

Keywords:

Valerenic Acid; GABAA; Anxiety; In silico.

Abstract

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.

Author Biographies

José Gabriel Fontenele Gomes, Farmacêutico

Bacharelado em Farmácia pela Christus Faculdade do Piauí - CHRISFAPI. Especialista em Gestão e Docência do Ensino Superior (UniBF). Especialista em Farmácia Clínica e Hospitalar (UniBF).

Liliam With Monalisa Araujo Silva, Farmacêutica

Farmacêutica nas redes de farmácia São João (Quaraí-RS)

Weslley Tiago Bitencourt de Andrade, Farmacêutico

Farmacêutico

Anne Karolinne Melo de Andrade Gomes, Christus Faculdade do Piauí

Acadêmica de Farmácia na Christus Faculdade do Piauí - CHRISFAPI

Clara Rita de Sousa Magalhães, Christus Faculdade do Piauí

Acadêmica de Farmácia na Christus Faculdade do Piauí - CHRISFAPI

Ruth Silva de Mesquita, Christus Faculdade do Piauí

Acadêmica de Farmácia na Christus Faculdade do Piauí - CHRISFAPI

Pollyama Morais de Oliveira Gomes, Christus Faculdade do Piauí

Acadêmica de Farmácia na Christus Faculdade do Piauí - CHRISFAPI

Gabriel Felipe Alcobaça Silva, Christus Faculdade do Piauí

Acadêmico de Farmácia na Christus Faculdade do Piauí - CHRISFAPI

Neirigelson Ferreira de Barros Leite, Christus Faculdade do Piauí

Docente na Christus Faculdade do Piauí (CHRISFAPI), Licenciado em Química pela Universidade Federal do Piauí (UFPI), Mestrando em Química pela Universidade Estadual do Piauí (UESPI).

References

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

Published

03/10/2021

How to Cite

GOMES, J. G. F. .; SILVA, L. W. M. A.; ANDRADE, W. T. B. de .; GOMES, A. K. M. de A.; MAGALHÃES, C. R. de S.; MESQUITA, R. S. de .; GOMES, P. M. de O.; SILVA, G. F. A.; LEITE, N. F. de B. . Valerenic Acid and its anxiolytic potential through interaction with GABAA receptors: an in silico study. Research, Society and Development, [S. l.], v. 10, n. 13, p. e07101320677, 2021. DOI: 10.33448/rsd-v10i13.20677. Disponível em: https://rsdjournal.org/index.php/rsd/article/view/20677. Acesso em: 8 dec. 2021.

Issue

Section

Health Sciences