Investigating the binding affinity, molecular dynamics, and ADMET properties of curcumin-IONPs as a mucoadhesive bioavailable oral treatment for iron deficiency anemia.

Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

Original Publication: London : Nature Publishing Group, copyright 2011-

Curcumin*/chemistry ; Curcumin*/pharmacokinetics ; Curcumin*/administration & dosage ; Curcumin*/pharmacology ; Molecular Dynamics Simulation* ; Anemia, Iron-Deficiency*/drug therapy ; Biological Availability* ; Molecular Docking Simulation*; Humans ; Administration, Oral ; Magnetic Iron Oxide Nanoparticles/chemistry ; Protein Binding

Iron deficiency anemia (IDA) is a common health issue, and researchers are interested in overcoming it. Nanotechnology green synthesis is one of the recent approaches to making efficient drugs. In this study, we modeled curcumin-coated iron oxide nanoparticles (cur-IONPs) to study their predicted toxicity and drug-likeness properties, then to investigate mucoadhesive behavior by docking cur-IONPs with two main mucin proteins in gastrointestinal tract (GIT) mucosa (muc 5AC and muc 2). Furthermore, the stability of cur-IONPs/protein complexes was assessed by molecular dynamics. Our in-silico studies results showed that cur-IONPs were predicted to be potential candidates to treat IDA due to its mucoadhesive properties, which could enhance the bioavailability, time residency, and iron absorbance through GIT, in addition to its high safety profile with high drug-likeness properties and oral bioavailability. Finally, molecular dynamic simulation studies revealed stable complexes supporting strength docking studies. Our results focus on the high importance of in-silico drug design studies; however, they need to be supported with in vitro and in vivo studies to reveal the efficacy, toxicity, and bioavailability of cur-IONPs.
(© 2024. The Author(s).)

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Keywords: Curcumin; Dynamic simulation; Iron deficiency anemia; Iron oxide nanoparticles; Molecular docking

IT942ZTH98 (Curcumin)

Date Created: 20240925 Date Completed: 20240925 Latest Revision: 20240928

20240928

PMC11424638

10.1038/s41598-024-72577-8

39322646