Análisis de las Densidades de Estados y Cargas Electrónicas en el Sistema Clonidina – Fullereno
DOI:
https://doi.org/10.70567/mc.v42.ocsid8232Palavras-chave:
DFT, fullereno de carbono, fármacoResumo
En este trabajo, se exploran las interacciones entre el ingrediente farmacéutico activo (API) clonidina con fullerenos basados en carbono, C30 y C36, y sus variantes dopadas con boro y nitrógeno, empleando la teoría del funcional de la densidad (DFT) para un estudio computacional detallado basado principalmente en el análisis de las densidades de estados y las cargas electrónicas. Los fullerenos C30 dopados mejoran significativamente su interacción con el fármaco en comparación con el fullereno C30 prístino. En general, las interacciones de la clonidina con C30-B son más fuertes que con C30-N, Los fullerenos C36-B2 y C36-N2 son menos reactivos que los fullerenos C30-B y C30-N. Este trabajo enfatiza el rol de la química computacional para asistir en la investigación de la química sostenible, optimizando las interacciones entre fármacos y fullerenos, allanando el camino para futuras investigaciones experimentales en este campo.
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