Studies have shown that silica matrixes could improve drug delivery. To design drug adsorbent, it is crucial to understand the adsorption mechanisms. DFT theoretical calculations are performed to study the adsorption of Ampyra drug on the different cry

G. ROMAN; E. NOSEDA GRAU; A. DIAZ COMPAÑY; G. BRIZUELA; A. JUAN; S. SIMONETTI

Mallorca

Congreso; 5th International Conference on Applied Surface Science; 2022

One strategy proposed to modulate the undesired effects of a drug is designing new carriers with promising and improved pharmacological profiles through the application of carbon surface chemistry. The carbon skeleton could play the fundamental role of a carrier with improved therapeutic efficacy mainly via the functionalization of it surface. In doing this, we propose an activated carbon surface as a carrier of dacarbazine drug that can potentially signify an outstanding candidate for further pharmaceutical development. Vienna Ab initio Simulation Package based on Density Functional Theory can supply important aspect by providing atomistic details through molecular modeling. The overall weak interactions between dacarbazine and pristine carbon surface could limit therapeutic treatment efficiency. In contrast, the presence of the carboxyl functional group on carbon surface has an important effect on the adsorption of dacarbazine at neutral and low pH. When the surface is functionalized, the molecule is adsorbed more strongly compared to the adsorption on pristine carbon surface. Changes on pH can cause a deprotonation/ protonation of amine and ?COOH functional groups leading to a change in the charge of the molecule/surface groups. According, at low pH, the protonated dacarbazineis attracted by the carboxyl - carbon surface via H-bonding and electrostatic interactions, which result in the lowest adsorption energy (the most stable). At pH=7, the decreased electrostatic interactions between the neutral molecule and the functionalized surface cause an increase in the adsorption energy. Finally, at high pH, the strong electrostatic repulsion between the deprotonated drug and the ionized (?COO-) carboxyl group results in the highest dacarbazine adsorption energy on the fuctionalized carbon surface.Carbon materials are acquired a growing number of applications. The function is established by their texture and surface chemistry. Carboxyl-functionalized carbon surfaces could improve dacarbazine drug delivery adapting to therapy requirement according to pH