Reactivity of Combined Drugs: A DFT Computational Study
DOI:
https://doi.org/10.70567/mc.v42.ocsid8236Palabras clave:
DFT, carbon nanostructure, drugResumen
Aspirin, hydrochlorothiazide and captopril are drugs widely used for the treatment of cardiovascular diseases, which are the main cause of death in the world today. These drugs are generally administered in combination and, in consequence, it is important to analyze their molecular interactions. By computational calculations based on the Functional Density Theory (DFT), it has calculated global and local indices. These descriptors provide information related to the chemical reactivity of the isolated and combined drugs, that is the object of the present study, in addition to find some system properties as the relationship between the drug-drug_binding and their reactivity, and, the relation between the chemical_descriptors and the adsorption_energy of combined drugs. The findings present new insight for the delivery improvement of combined drugs such as the novel cardiovascular polypills.
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Derechos de autor 2025 Asociación Argentina de Mecánica Computacional
Esta obra está bajo una licencia internacional Creative Commons Atribución 4.0.
Esta publicación es de acceso abierto diamante, sin ningún tipo de costo para los autores ni los lectores.
Solo se publicarán aquellos trabajos que han sido aceptados para su publicación y han sido presentados en el congreso de AMCA.
