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Molecular Insight into Silk Fibroin Based Delivery Vehicle for Amphiphilic Drugs: Synthesis, Characterization and Molecular Dynamics Studies

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dc.contributor.authorMontalbán, Mercedes G.
dc.contributor.authorChakraborty, Sandipan
dc.contributor.authorPeña-García, Jorge
dc.contributor.authorVerli, Hugo
dc.contributor.authorVíllora Cano, Gloria
dc.contributor.authorPérez-Sánchez, Horacio
dc.contributor.authorDíaz Baños, F. Guillermo
dc.contributor.departmentQuímica Física
dc.date.accessioned2024-02-07T09:18:29Z
dc.date.available2024-02-07T09:18:29Z
dc.date.created2019
dc.date.issued2019
dc.description©2019. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Molecular Liquids. To access the final edited and published work see DOI: 10.1016/j.molliq.2019.112156es
dc.description.abstractRecent emergence of natural biopolymers as drug delivery vehicles is attributed to their biodegradability and less systemic toxicity. Here, we have synthesized curcumin, indomethacin and emodin-loaded silk fibroin nanoparticles (SFNs) and characterized several pharmacokinetic parameters (Drug Loading and Encapsulation Efficiency). Silk fibroin is a highly promising bio-material with impressive mechanical properties, high bio-compatibility and it does not exert any immunological responses in vivo. Our results show that emodin almost released completely within 144 hr, however a steady release profile has been observed for indomethacin which is attributed to its moderate loading and encapsulation efficiency by SFNs. On the other hand, complete release of curcumin is not observed even in 168 hr. Curcumin also shows very promising drug loading and encapsulation efficiency when loaded within the SFNs matrix. Molecular level characterization with the aid of blind docking and molecular dynamics simulation reveals that the encapsulation efficiency of the drugs exactly follows the interaction energy patterns obtained from MM/PBSA calculation, i.e., curcumin > indomethacin > emodin. Strong binding energy of curcumin with the fibroin protein is attributed to the formation of more number of hydrogen bonds compared to the other two drugs and involvement in additional π-π stacking interactions. Indomethacin interacts moderately with the SFN primarily mediated through several van der Waals interactions which accounts for its sustained release from the SFN matrix. Emodin interacts with the fibroin protein very weakly which is responsible for its low encapsulation and observed diffusion controlled release behavior within the fibroin matrix.es
dc.formatapplication/pdfes
dc.format.extent24es
dc.identifier.citationJournal of Molecular Liquids 299 (2020) 112156
dc.identifier.doihttps://doi.org/10.1016/j.molliq.2019.112156
dc.identifier.issnPrint: 0167-7322
dc.identifier.issnElectronic: 1873-3166
dc.identifier.urihttp://hdl.handle.net/10201/138838
dc.languageenges
dc.publisherElsevier B.V.es
dc.relationThis work was partially supported by FEDER/ERDF funds from the European Commission, the Spanish Ministry of Economy and Competitiveness (MINECO) (Ref. CTQ2014-57467-R). Mercedes G. Montalbán acknowledges support from MINECO (FPI grant, BES-2012-053267). This research was partially supported by the supercomputing infrastructure of Poznan Supercomputing Center and by the e-infrastructure program of the Research Council of Norway, and the supercomputer center of UiT - the Arctic University of Norway.es
dc.rightsinfo:eu-repo/semantics/openAccesses
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectEncapsulationes
dc.subjectDrug Loadinges
dc.subjectBlind Dockinges
dc.subjectMolecular Dynamicses
dc.subject.otherCDU::5 - Ciencias puras y naturaleses
dc.titleMolecular Insight into Silk Fibroin Based Delivery Vehicle for Amphiphilic Drugs: Synthesis, Characterization and Molecular Dynamics Studieses
dc.typeinfo:eu-repo/semantics/preprintes
dspace.entity.typePublicationes
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