Repository logo
 
Publication

Characterization of the interaction of a novel anticancer molecule with PMMA, PCL, and PLGA polymers via computational chemistry

2025-01-06Journal article Open access
Simple item page
dc.contributor.authorMontenegro, Edwar D.
dc.contributor.authorNunes, Jamylle M.
dc.contributor.authorRamos, Igor F. S.
dc.contributor.authorAlmeida, Renata G.
dc.contributor.authorJúnior, Eufrânio N. da Silva
dc.contributor.authorRizzo, Márcia S.
dc.contributor.authorSilva-Filho, Edson C. da
dc.contributor.authorRibeiro, Alessandra B.
dc.contributor.authorSilva, Heurison S.
dc.contributor.authorCosta, Marcília P.
dc.date.accessioned2025-01-17T17:59:09Z
dc.date.available2025-01-17T17:59:09Z
dc.date.issued2025-01-06
dc.description.abstractThe development of anticancer drugs is costly and time intensive. Computational approaches optimize the process by studying molecules such as naphthoquinones. This research explores the quantitative structure–activity relationship (QSPR) and molecular interactions among 2,2-dimethyl-3-((3-nitrophenyl)amino)-2,3-dihydronaphtho[1,2-b]furan-4,5-dione (QPhNO2), a Nor-β-Lapachone derivative with anticancer properties, and the following polymers for nanoencapsulation: polymethyl methacrylate (PMMA), polycaprolactone (PCL), and poly-lactic-co-glycolic acid (PLGA). Spartan 14 optimized the compounds using density functional theory (DFT), while ArgusLab performed docking, and Discovery Studio analyzed post-docking results. Simulations indicated that polymers with larger energy gaps are more stable and less prone to deformation than QPhNO2, facilitating interaction with polymer chains. The binding energies for PMMA/QPhNO2, PCL/QPhNO2, and PLGA/QPhNO2 interactions were −4.607, −4.437, and −1.814 kcal/mol, respectively. Docking analysis revealed non-bonded interactions between polymers and QPhNO2. These findings highlight the role of computational methods in nanoencapsulation and molecular characterization, guiding the development of future analogs and combinations.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.doi10.3390/app15010468pt_PT
dc.identifier.eid85214502504
dc.identifier.issn2076-3417
dc.identifier.urihttp://hdl.handle.net/10400.14/47828
dc.identifier.wos001393478800001
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectDrug–polymer interactionspt_PT
dc.subjectMolecular dockingpt_PT
dc.subjectNanoencapsulationpt_PT
dc.titleCharacterization of the interaction of a novel anticancer molecule with PMMA, PCL, and PLGA polymers via computational chemistrypt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.issue1pt_PT
oaire.citation.titleApplied Sciences (Switzerland)pt_PT
oaire.citation.volume15pt_PT
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT

Files

Original bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
113503237.pdf
Size:
5.01 MB
Format:
Adobe Portable Document Format
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
3.44 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

CBQF - Contribuições em Revistas Científicas / Contribution to Journals