Identificación computacional de los inhibidores duales de COX-1 y NIK de las microalgas marinas Chlorella vulgaris
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Mahesh Samantaray1, Sthitaprajna Sahoo2, Durga Prasad Sahoo3
1Directorate of Medical Research, Aarupadai Veedu Medical College & Hospital, Puducherry 607403, India; Department of Bioinformatics, Pondicherry University, Puducherry 605014, India.
Journal, genetic engineering & biotechnology
|August 25, 2025
Resumen
Los compuestos de Chlorella vulgaris muestran potencial como agentes antiinflamatorios naturales. Estos compuestos, C8 y C4, inhiben eficazmente los objetivos inflamatorios clave COX-1 (ciclooxigenasa-1) y NIK (NF-κB-quinasa inductora) en silico.
Área de la Ciencia:
- La bioquímica
- Farmacología
- Biotecnología marina
Sus antecedentes:
- Las enfermedades inflamatorias crónicas exigen el desarrollo de agentes antiinflamatorios novedosos, seguros y eficaces.
- Los productos naturales, especialmente de fuentes marinas como las algas, ofrecen un recurso prometedor para el descubrimiento terapéutico.
- La Chlorella vulgaris es una alga verde rica en compuestos bioactivos con aplicaciones medicinales potenciales.
Objetivo del estudio:
- Investigar la Chlorella vulgaris como fuente de nuevos compuestos antiinflamatorios.
- Identificar compuestos específicos de la Chlorella vulgaris que inhiben los objetivos inflamatorios clave.
- Evaluar la afinidad de unión y la estabilidad de estos compuestos mediante métodos computacionales.
Principales métodos:
- En silico se emplearon simulaciones de acoplamiento molecular para evaluar las afinidades de unión.
- Se realizaron simulaciones de dinámica molecular para analizar la estabilidad de las interacciones compuesto-objetivo.
- Se investigaron las principales dianas inflamatorias COX- 1 (ciclooxigenasa- 1) y NIK (quinasa inductora de NF-κB).
Principales resultados:
- Los compuestos C8 y C4 de Chlorella vulgaris fueron identificados como potentes inhibidores de COX-1 y NIK.
- C8 y C4 mostraron afinidades de unión significativamente más altas a COX-1 y NIK en comparación con los inhibidores estándar (MXM y OWC).
- Las simulaciones de dinámica molecular confirmaron interacciones estables de C8 y C4 con los residuos del sitio activo, lo que sugiere un potencial inhibidor sostenido.
Conclusiones:
- Los compuestos C8 y C4 derivados de Chlorella vulgaris demuestran un potencial terapéutico significativo como agentes antiinflamatorios.
- Estos compuestos son prometedores para el desarrollo de nuevas terapias de origen natural para enfermedades inflamatorias.
- Se necesitan más estudios in vitro e in vivo para confirmar la eficacia y la seguridad.
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