Characterization of the Interaction of a Novel Anticancer Molecule with PMMA, PCL, and PLGA Polymers via Computational Chemistry
The 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-nitropheny...
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2025-01-01
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| author | Edwar D. Montenegro Jamylle M. Nunes Igor F. S. Ramos Renata G. Almeida Eufrânio N. da Silva Júnior Márcia S. Rizzo Edson C. da Silva-Filho Alessandra B. Ribeiro Heurison S. Silva Marcília P. Costa |
| author_facet | Edwar D. Montenegro Jamylle M. Nunes Igor F. S. Ramos Renata G. Almeida Eufrânio N. da Silva Júnior Márcia S. Rizzo Edson C. da Silva-Filho Alessandra B. Ribeiro Heurison S. Silva Marcília P. Costa |
| author_sort | Edwar D. Montenegro |
| collection | DOAJ |
| description | The 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-<i>b</i>]furan-4,5-dione (QPhNO<sub>2</sub>), 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 QPhNO<sub>2</sub>, facilitating interaction with polymer chains. The binding energies for PMMA/QPhNO<sub>2</sub>, PCL/QPhNO<sub>2</sub>, and PLGA/QPhNO<sub>2</sub> interactions were −4.607, −4.437, and −1.814 kcal/mol, respectively. Docking analysis revealed non-bonded interactions between polymers and QPhNO<sub>2</sub>. These findings highlight the role of computational methods in nanoencapsulation and molecular characterization, guiding the development of future analogs and combinations. |
| format | Article |
| id | doaj-art-384166446e71483fbc9912a8d660a19b |
| institution | Kabale University |
| issn | 2076-3417 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Applied Sciences |
| spelling | doaj-art-384166446e71483fbc9912a8d660a19b2025-01-10T13:15:40ZengMDPI AGApplied Sciences2076-34172025-01-0115146810.3390/app15010468Characterization of the Interaction of a Novel Anticancer Molecule with PMMA, PCL, and PLGA Polymers via Computational ChemistryEdwar D. Montenegro0Jamylle M. Nunes1Igor F. S. Ramos2Renata G. Almeida3Eufrânio N. da Silva Júnior4Márcia S. Rizzo5Edson C. da Silva-Filho6Alessandra B. Ribeiro7Heurison S. Silva8Marcília P. Costa9Graduate Program in Material Science and Engineering, Federal University of Piauí, Teresina 64049-550, PI, BrazilGraduate Program in Pharmaceutical Sciences, Federal University of Piauí, Teresina 64049-550, PI, BrazilGraduate Program in Pharmaceutical Sciences, Federal University of Piauí, Teresina 64049-550, PI, BrazilDepartment of Chemistry, Federal University of Minas Gerais, Belo Horizonte 31270-901, MG, BrazilDepartment of Chemistry, Federal University of Minas Gerais, Belo Horizonte 31270-901, MG, BrazilDepartment of Morphology, Federal University of Piauí, Teresina 64049-550, PI, BrazilDepartment of Chemistry, Federal University of Piauí, Teresina 64049-550, PI, BrazilCBQF—Centro de Biotecnologia e Química Fina—Laboratório Associado, Escola Superior de Biotecnologia, Universidade Católica Portuguesa, Rua Diogo Botelho 1327, 4169-005 Porto, PortugalDepartment of Physics, Federal University of Piauí, Teresina 64049-550, PI, BrazilGraduate Program in Material Science and Engineering, Federal University of Piauí, Teresina 64049-550, PI, BrazilThe 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-<i>b</i>]furan-4,5-dione (QPhNO<sub>2</sub>), 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 QPhNO<sub>2</sub>, facilitating interaction with polymer chains. The binding energies for PMMA/QPhNO<sub>2</sub>, PCL/QPhNO<sub>2</sub>, and PLGA/QPhNO<sub>2</sub> interactions were −4.607, −4.437, and −1.814 kcal/mol, respectively. Docking analysis revealed non-bonded interactions between polymers and QPhNO<sub>2</sub>. These findings highlight the role of computational methods in nanoencapsulation and molecular characterization, guiding the development of future analogs and combinations.https://www.mdpi.com/2076-3417/15/1/468nanoencapsulationdrug–polymer interactionsmolecular docking |
| spellingShingle | Edwar D. Montenegro Jamylle M. Nunes Igor F. S. Ramos Renata G. Almeida Eufrânio N. da Silva Júnior Márcia S. Rizzo Edson C. da Silva-Filho Alessandra B. Ribeiro Heurison S. Silva Marcília P. Costa Characterization of the Interaction of a Novel Anticancer Molecule with PMMA, PCL, and PLGA Polymers via Computational Chemistry Applied Sciences nanoencapsulation drug–polymer interactions molecular docking |
| title | Characterization of the Interaction of a Novel Anticancer Molecule with PMMA, PCL, and PLGA Polymers via Computational Chemistry |
| title_full | Characterization of the Interaction of a Novel Anticancer Molecule with PMMA, PCL, and PLGA Polymers via Computational Chemistry |
| title_fullStr | Characterization of the Interaction of a Novel Anticancer Molecule with PMMA, PCL, and PLGA Polymers via Computational Chemistry |
| title_full_unstemmed | Characterization of the Interaction of a Novel Anticancer Molecule with PMMA, PCL, and PLGA Polymers via Computational Chemistry |
| title_short | Characterization of the Interaction of a Novel Anticancer Molecule with PMMA, PCL, and PLGA Polymers via Computational Chemistry |
| title_sort | characterization of the interaction of a novel anticancer molecule with pmma pcl and plga polymers via computational chemistry |
| topic | nanoencapsulation drug–polymer interactions molecular docking |
| url | https://www.mdpi.com/2076-3417/15/1/468 |
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