In silico IL-17 inhibition by Acorus calamus extract

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J. Pharm. Pharmacogn. Res., vol. 12, no. 4, pp. 628-646, Jul-Aug 2024. DOI: https://doi.org/10.56499/jppres23.1818_12.4.628 Original Article Anti-rheumatoid arthritis potential of Acorus calamus L. extract by interleukin-17 inhibition: Molecular insights through an in silico study [Potencial anti-artritis reumatoide de extracto de Acorus calamus L. por inhibición de interleucina-17. Perspectivas moleculares mediante estudio in silico] Parawansah1,2, Rizki … Continue reading In silico IL-17 inhibition by Acorus calamus extract

J. Pharm. Pharmacogn. Res., vol. 12, no. 4, pp. 628-646, Jul-Aug 2024.

DOI: https://doi.org/10.56499/jppres23.1818_12.4.628

Original Article

Anti-rheumatoid arthritis potential of Acorus calamus L. extract by interleukin-17 inhibition: Molecular insights through an in silico study

[Potencial anti-artritis reumatoide de extracto de Acorus calamus L. por inhibición de interleucina-17. Perspectivas moleculares mediante estudio in silico]

Parawansah1,2, Rizki Rahmadi Pratama3, Nuralifah4, Arfan4, Ruslin4, Retno Widyowati5, Sukardiman5*

1Doctoral Program, Faculty of Pharmacy, Airlangga University, Surabaya, Indonesia.

2Department of Farmacology, Faculty of Medicine, Halu Oleo University, Kendari, Indonesia.

3Magister Program, Faculty of Pharmacy, Airlangga University, Surabaya, Indonesia.

4Faculty of Pharmacy, Halu Oleo University, Kendari, Indonesia.

5Department of Pharmaceutical Sciences, Faculty of Pharmacy, Airlangga University, Surabaya, Indonesia.

*E-mail: sukardiman@ff.unair.ac.id

Abstract

Context: Interleukin-17 (IL-17) is a pro-inflammatory cytokine that plays a crucial role in immunity and inflammation.

Aims: To evaluate the potential therapeutic effects of two compounds, magnosalicine and neotatarine, derived from the ethanolic extract of Acorus calamus L. rhizome, against IL-17.

Methods: Utilizing LC/MS analysis combining molecular docking simulations, drug likeness, ADME and toxicity analysis. This study explored the molecular interactions and binding affinities of identified compounds from A. calamus with crucial residues of IL-17, including Tyr62, Pro63, Ile66, Gln94, Ile96, Leu97, and Leu99.

Results: The results revealed that magnosalicine and neotatarine exhibited remarkable binding affinities of -10.16 kcal/mol and -9.53 kcal/mol, respectively, indicating their strong interactions with IL-17. Moreover, both compounds displayed superior binding energies compared to other extract constituents. Interestingly, this study highlighted that all terpenoid compounds from the A. calamus rhizome extract were capable of interacting with these key residues of IL-17, resembling the interactions observed with the natural ligand (RMK) and methotrexate. Meanwhile, the analysis results revealed a safer ADME and toxicity profile for neotatarine compared to magnolalicine.

Conclusions: This research unveils the promising potential of neotatarine as candidates for further exploration in therapeutic interventions targeting IL-17-related pathways. These findings shed light on the molecular insights of Acorus calamus L. compounds, providing valuable information for developing novel treatments for IL-17-associated disorders.

Keywords: Acorus calamus; cytokine; inflammation; molecular docking; rheumatoid arthritis; terpenoid.

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Resumen

Contexto: La interleucina-17 (IL-17) es una citocina proinflamatoria que desempeña un papel crucial en la inmunidad y la inflamación.

Objetivos: Evaluar los posibles efectos terapéuticos de dos compuestos, la magnosalicina y la neotatarina, derivados del extracto etanólico del rizoma de Acorus calamus L., contra la IL-17.

Métodos: Utilizando análisis LC/MS que combinan simulaciones de acoplamiento molecular, semejanza de fármacos, ADME y análisis de toxicidad. Este estudio exploró las interacciones moleculares y afinidades de unión de los compuestos identificados de A. calamus con residuos cruciales de IL-17, incluyendo Tyr62, Pro63, Ile66, Gln94, Ile96, Leu97, y Leu99.

Resultados: Los resultados revelaron que la magnosalicina y la neotatarina mostraron notables afinidades de unión de -10,16 kcal/mol y -9,53 kcal/mol, respectivamente, lo que indica sus fuertes interacciones con la IL-17. Además, ambos compuestos mostraron energías de unión superiores en comparación con otros constituyentes del extracto. Curiosamente, este estudio puso de relieve que todos los compuestos terpenoides del extracto de rizoma de A. calamus eran capaces de interactuar con estos residuos clave de la IL-17, asemejándose a las interacciones observadas con el ligando natural (RMK) y el metotrexato. Mientras tanto, los resultados del análisis revelaron un perfil ADME y de toxicidad más seguro para la neotatarina en comparación con la magnolalicina.

Conclusiones: Esta investigación desvela el prometedor potencial de la neotatarina como candidatos para futuras exploraciones en intervenciones terapéuticas dirigidas a las vías relacionadas con la IL-17. Estos hallazgos arrojan luz sobre los conocimientos moleculares de los compuestos de Acorus calamus L., proporcionando información valiosa para el desarrollo de nuevos tratamientos para los trastornos asociados a la IL-17.

Palabras Clave: Acorus calamus; citocina; inflamación; acoplamiento molecular; artritis reumatoide; terpenoide.

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Citation Format: Parawansah, Rizki RP, Nuralifah, Arfan, Ruslin, Retno W, Sukardiman (2024) Anti-rheumatoid arthritis potential of Acorus calamus L. extract by interleukin-17 inhibition: Molecular insights through an in silico study. J Pharm Pharmacogn Res 12(4): 628–646. https://doi.org/10.56499/jppres23.1818_12.4.628
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