Molecular Dynamics Study to Analyze the Interactions between Sodium Alginate and CBD
DOI:
https://doi.org/10.29356/jmcs.v70i1.2440Keywords:
Molecular dynamics, CBD, alginate, encapsulationAbstract
Sodium alginate is a hydrophilic polysaccharide, widely recognized for its biocompatibility, making it suitable for applications in the human body. Its growing use as a matrix for encapsulating hydrophobic molecules and in controlled drug release highlights its research potential. Cannabinoids, on the other hand, are generally hydrophobic; cannabidiol (CBD) stands out for its therapeutic properties, attracting significant interest in recent years. In this study, molecular dynamics simulations were used to investigate the interactions between sodium alginate and CBD in water and a simulated CaCl₂ saline solution to assess their affinity and the potential of alginate as an encapsulation matrix. Both systems were evaluated under identical simulation conditions to observe interactions within the CBD-SA complexes. Molecular parameterization employed the OPLS-AA force field, with simulations running for 100 ns. The results revealed significant interactions in saline and aqueous environments, with differences suggesting the optimal physiological medium for CBD encapsulation. Overall, sodium alginate showed limitations in fully encapsulated CBD due to inconsistent interactions, although cases are highlighted where alginate combined with other compounds showed promising results.
Resumen. El alginato de sodio, es un polisacárido hidrofílico, ampliamente reconocido por su biocompatibilidad, lo que lo hace adecuado para aplicaciones en el cuerpo humano. Su creciente uso como matriz para encapsular moléculas hidrofóbicas y en la liberación controlada de fármacos destaca su potencial de investigación. Los cannabinoides, en cambio, son generalmente hidrofóbicos; el cannabidiol (CBD) sobresale por sus propiedades terapéuticas, atrayendo gran interés en los últimos años. En este estudio, se usaron simulaciones de dinámica molecular para investigar las interacciones entre el alginato de sodio y el CBD en agua y en una solución salina simulada de CaCl₂, con el fin de evaluar su afinidad y el potencial del alginato como matriz para la encapsulación. Ambos sistemas fueron evaluados bajo condiciones de simulación idénticas para observar interacciones en los complejos CBD-SA. La parametrización molecular utilizó el campo de fuerza OPLS-AA y las simulaciones se realizaron durante 100 ns. Los resultados revelaron interacciones significativas en entornos salino y acuoso, con diferencias que sugieren el medio fisiológico óptimo para la encapsulación de CBD. En general, el alginato de sodio mostró limitaciones para encapsular completamente el CBD debido a interacciones inconsistentes, aunque se destacan casos donde el alginato combinado con otros compuestos mostró resultados prometedores.
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Copyright (c) 2026 Erik De La Rosa Montelongo, Lucero Rosales-Marines, Lorena Farías-Cepeda, Juan De La Peña-Zúñiga
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