Brassicaceae selenium complexes versus SARS-COV-2 MAP4 and spike protein

Excerpt:


J. Pharm. Pharmacogn. Res., vol. 12, no. 3, pp. 514-525, May-Jun 2024. DOI: https://doi.org/10.56499/jppres23.1739_12.3.514 Original Article Antiviral potential of selenium complexes from Brassicaceae by inhibiting protein bond between MAP4 and the spike of SARS-CoV-2 [Potencial antiviral de complejos de selenio de Brassicaceae mediante la inhibición de la unión proteica entre MAP4 y la espiga de … Continue reading Brassicaceae selenium complexes versus SARS-COV-2 MAP4 and spike protein

J. Pharm. Pharmacogn. Res., vol. 12, no. 3, pp. 514-525, May-Jun 2024.

DOI: https://doi.org/10.56499/jppres23.1739_12.3.514

Original Article

Antiviral potential of selenium complexes from Brassicaceae by inhibiting protein bond between MAP4 and the spike of SARS-CoV-2

[Potencial antiviral de complejos de selenio de Brassicaceae mediante la inhibición de la unión proteica entre MAP4 y la espiga de SARS-CoV-2]

Silvi Z. Ilmiyah1, Sharida Fakurazi2, Agustina T. Endharti3,4, Sofy Permana5*

1Master Program in Biomedical Science, Faculty of Medicine, Universitas Brawijaya Malang, Indonesia.

2Department of Human Anatomy, Faculty of Medicine & Health Sciences, Universiti Putra Malaysia, Serdang, Selangor Daru I Ehsan, Malaysia.

3Department of Parasitology, Faculty of Medicine, Universitas Brawijaya, Malang, Indonesia.

4Biomedical Central Laboratory, Faculty of Medicine, Universitas Brawijaya Malang, Indonesia.

5Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Brawijaya, Malang, Indonesia.

*E-mail: sofy-bio@ub.ac.id

Abstract

Context: Coronavirus disease 2019 (COVID-19), a highly contagious viral disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has become a worldwide pandemic. Selenium derived from the plants of the Brassicaceae family plays an important role in several biological functions, often as an antioxidant or antiviral. In particular, selenium can be used as an adjuvant in the treatment of various viral infections.

Aims: To determine the potential drug, as well as the affinity and the bond energy associated with chemical interaction bonds between the complex selenium compounds from Brassicaceae as inhibitors of the SARS-CoV-2 spike protein and MAP4 through the use of in silico studies.

Methods: The methods used in this study consisted of receptor and ligand data collection, ADMET analysis, molecular docking, and molecular dynamics.

Results: The results of this study indicate that the selenium complex compounds have the potential to be used as a spike inhibitor drug for SARS-CoV-2, as they have passed the Lipinski test and showed promise in the pharmacokinetic analysis. The results of the bond docking show that several complex selenium compounds, such as ethaselen, selenomethionine, and selenocystine, have stronger binding affinity values than the controls. This is compared to the control MAP4, which yielded binding affinities of -6.1 kcal/mol and spike protein -7 kcal/mol, respectively. Controlled bisoxatin and estramustine are drugs with mechanisms targeted to MAP4 and spike protein, which are the usual standards used.

Conclusions: The similarity of sites, the binding of several amino acid residues dominated by hydrogen bonds, and the result of molecular dynamic results for the selenium compound derived from Brassicaceae showed a stable bond to the spike protein and MAP4 with low fluctuation levels.

Keywords: MAP4; SARS-CoV-2; selenium; spike protein.

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Resumen

Contexto: La enfermedad por coronavirus 2019 (COVID-19), una enfermedad vírica altamente contagiosa por coronavirus de tipo 2 causante del síndrome respiratorio agudo severo (SARS-CoV-2), se ha convertido en una pandemia mundial. El selenio derivado de las plantas de la familia Brassicaceae desempeña un papel importante en varias funciones biológicas, a menudo como antioxidante o antiviral. En particular, el selenio puede utilizarse como coadyuvante en el tratamiento de diversas infecciones virales.

Objetivos: Determinar el fármaco potencial, así como la afinidad y la energía de enlace asociada a los enlaces de interacción química entre los compuestos complejos de selenio de Brassicaceae como inhibidores de la proteína espiga del SARS-CoV-2 y MAP4 mediante el uso de estudios in silico.

Métodos: Los métodos utilizados en este estudio consistieron en la recopilación de datos de receptores y ligandos, análisis ADMET, docking molecular y dinámica molecular.

Resultados: Los resultados de este estudio indican que los compuestos del complejo de selenio tienen potencial para ser utilizados como fármaco inhibidor de picos para el SARS-CoV-2, ya que han superado el test de Lipinski y se han mostrado prometedores en el análisis farmacocinético. Los resultados del acoplamiento de enlaces muestran que varios compuestos complejos de selenio, como el etaseleno, la selenometionina y la selenocisteína, tienen valores de afinidad de enlace más fuertes que los controles. Esto se compara con el MAP4 de control, que arrojó afinidades de unión de -6,1 kcal/mol y proteína pico -7 kcal/mol, respectivamente. La bisoxatina y la estramustina controladas son fármacos con mecanismos dirigidos a MAP4 y spike protein, que son los patrones habituales utilizados.

Conclusiones: La similitud de los sitios, la unión de varios residuos de aminoácidos dominados por enlaces de hidrógeno, y el resultado de los resultados de dinámica molecular para el compuesto de selenio derivado de Brassicaceae mostraron una unión estable a la proteína espiga y MAP4 con bajos niveles de fluctuación.

Palabras Clave: MAP4; SARS-CoV-2; selenio; proteína espiga.

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Citation Format: Ilmiyah SZ, Fakurazi S, Endharti AT, Permana S (2024) Antiviral potential of selenium complexes from Brassicaceae by inhibiting protein bond between MAP4 and the spike of SARS-COV-2. J Pharm Pharmacogn Res 12(3): 514–525. https://doi.org/10.56499/jppres23.1739_12.3.514
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