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Computational Study of Natural Phenolic Acid Solubility and Their Interactions with Chitosan
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1  Universidade Federal de Mato Grosso


Natural phenolic acids such as galic, caffeic, ferulic and sinapic acids have received great attention due to their biological activities, such as antioxidant, anti-inflammatory and others. These properties place them as good candidates for the development of new controlled drug delivery systems. Among the various types of polymeric materials
applied in the development of controlled release systems, chitosan is highlighted by having a number of favourable features such as biocompatibility and biodegradability.
This work proposes an in silico molecular dynamics simulation of phenolic acids water solubility, their stability through HOMO-LUMO gap by DFT/B3LYP and the interaction of these phenolic compounds with chitosan by molecular docking study, aimed at producing new controlled release systems for drugs. The results showed that all investigated phenolic acids had adequate solubility and good interaction with chitosan and there was no significant difference in reactivity by HOMO-LUMO gap. It was concluded that all acids are good candidates for producing drug controlled release systems, because they presented adequate solubility and good stability when complexed 

Comments on this paper
Giovanni Marzaro
pH effect
Dear Authors,

nice work! I have just a curiosity...I see from the picture that in all the carboxy the carboxylic functions are protonated. At which pH did you compute the sumulation? Did you consider different protonation states for your molecules?

Many thanks in advance
Ricardo Stefani
Dear Giovanni,

Thank you for your interest in our work and for comments. We conducted all simulations in a physiological pH (7.4). Considering protonation of carboxyl groups and diffent pH range is a good idea for improving this work. Thank you!

Best wishes,