Abstract
This study describes the in-silico rational design, synthesis and evaluation of cross-linked polyvinyl alcohol hydrogels containing γ-cyclodextrin (γ-CDHSAs) as platforms for the sustained release of prednisone (PDN). Through in-silico studies using semi-empirical quantum mechanical calculations, the effectiveness of 20 dicarboxylic acids to generate a specific cross-linked hydrogel capable of supporting different amounts of γ-cyclodextrin (γ-CD) was evaluated. According to the interaction energies calculated with the in-silico studies, the hydrogel made from PVA cross-linked with succinic acids (SA) was shown to be the best candidate for containing γ-CD. Later, molecular dynamics simulation studies were performed in order to evaluate the intermolecular interactions between PDN and three cross-linked hydrogel formulations with different proportions of γ-CD (2.44%, 4.76% and 9.1%). These three cross-linked hydrogels were synthesized and characterized. The loading and the subsequent release of PDN from the hydrogels were investigated. The in-silico and experimental results showed that the interaction between PDN and γ-CDHSA was mainly produced with the γ-CDs linked to the hydrogels. Thus, the unique structures and properties of γ-CDHSA demonstrated an interesting multiphasic profile that could be utilized as a promising drug carrier for controlled, sustained and localized release of PDN.
Highlights
335588..443344ggmmolo−l−11 22332005––4223n355m◦°CC 254 nm TThheepprriinncciippaallcchhaarraacctteerriissttiiccooffhhyyddrrooggeellssiissiittssppoorroossiittyy, wwhhiicchh ccaannssiimmppllyybbeettuunnaabblleebbyyaaddjjuussttiinngg tthhee ccrroossss--lliinnkkdednesnistyityin itnhetirhestirruscttruurectaunred tahnedir atthterairctiaotntratocwtioanrdtwowataerrdmowleacteurlesm[o1l0e–c1u2l]e.sM[o1r0e–o1v2e]r., Mthoerpeoorveesro, tfhheypdororegselosfahllyodwrodgreulgssatlolobwe dloraudgesdtoanbde tlhoeanderedleaansdedth. eTnherebleenaseefidts
The cyclodextrins α-CD, β-CD and γ-CD were evaluated as possible candidates to improve the affinity of PDN for Polyvinyl alcohol (PVA) hydrogels
The results showed that succinic acid (SA), terephthalic acid (TA) and aspartic acid (AA) had the best average interaction energies (−2.67 ± 0.03, −2.70 ± 0.05 and −2.83 ± 0.08 kcal mol−1, respectively) and they would be good candidates for the process of crosslinking the PVA hydrogel
Summary
335588..443344ggmmolo−l−11 22332005––4223n355m◦°CC 254 nm TThheepprriinncciippaallcchhaarraacctteerriissttiiccooffhhyyddrrooggeellssiissiittssppoorroossiittyy,, wwhhiicchh ccaannssiimmppllyybbeettuunnaabblleebbyyaaddjjuussttiinngg tthhee ccrroossss--lliinnkkdednesnistyityin itnhetirhestirruscttruurectaunred tahnedir atthterairctiaotntratocwtioanrdtwowataerrdmowleacteurlesm[o1l0e–c1u2l]e.sM[o1r0e–o1v2e]r., Mthoerpeoorveesro, tfhheypdororegselosfahllyodwrodgreulgssatlolobwe dloraudgesdtoanbde tlhoeanderedleaansdedth. eTnherebleenaseefidts. SMAosr.eMovoerre, oinvethr,isinstuthdiys sthtuediny vthiteroinrevleitarsoe rcealpeaasceitycaopfaγc-itCyDoHf γSA-CsDaHs aSAstsraatsegaysttroatdeeglyivteorydePlDivNerwy aPsDdNetweramsidneetde.rmThineeedff.eTchtieveenffeescstiovfeγn-eCssDoHfSγACtoDrHelSeAasetothriselceoarsteicothidisccoourltdicboeidutciloiuzeldd abseausteilriizoeuds aalstearnsaetrivioeutso atrleteartninatfilvame mtoattroeraytdiinsfelaasmesm. atory diseases
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