Fabrication of biocidal materials based on the molecular interactions of tetracycline and quercetin with hydroxyapatite via In Silico- and In vitro approaches
Synthetic hydroxyapatite (HA) materials with antibacterial and biocompatible properties have potential for biomedical applications. The application of various computational methods in silica is highly relevant for the optimal development of modern materials. In this work, we used molecular docking t...
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Elsevier
2025-01-01
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844024170958 |
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| author | Anastasiia M. Isakova Maxim A. Kutyrev Aleksandra S. Kudasheva Elizaveta V. Rogacheva Lyudmila A. Kraeva Sergey Shityakov Mikhail V. Zhukov Sviatlana A. Ulasevich Ekaterina V. Skorb |
| author_facet | Anastasiia M. Isakova Maxim A. Kutyrev Aleksandra S. Kudasheva Elizaveta V. Rogacheva Lyudmila A. Kraeva Sergey Shityakov Mikhail V. Zhukov Sviatlana A. Ulasevich Ekaterina V. Skorb |
| author_sort | Anastasiia M. Isakova |
| collection | DOAJ |
| description | Synthetic hydroxyapatite (HA) materials with antibacterial and biocompatible properties have potential for biomedical applications. The application of various computational methods in silica is highly relevant for the optimal development of modern materials. In this work, we used molecular docking to determine the binding constants of tetracycline (TET) and quercetin (QUE) with hydroxyapatite and compared them to experimental data of the adsorption of tetracycline (TET) and quercetin (QUE) on the HA surface. The experimental adsorption study was performed via the UV–VIS method. The fabricated biocidal powders were characterized via X-ray powder diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, and scanning electron microscopy (SEM). The electrical charge of the HA particle surface was determined via zeta potential measurements. The molecular docking method was used to predict the binding affinities of TET and QUE for HA. We also performed molecular docking studies to predict the binding affinity of TET and QUE for HA. These affinities correlate with the experimental binding constants, suggesting that molecular docking is a good tool for material property prediction. In addition, the antimicrobial activity of the HA/TET and HA/QUE powders was determined against 2 g-positive bacterial strains: S. aureus and E. faecalis. The obtained HA powders were evaluated for biocompatibility in vitro with the myoblast cell line C2C12. |
| format | Article |
| id | doaj-art-998889383c004de7b19210ae4aa11878 |
| institution | Kabale University |
| issn | 2405-8440 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj-art-998889383c004de7b19210ae4aa118782025-01-17T04:50:04ZengElsevierHeliyon2405-84402025-01-01111e41064Fabrication of biocidal materials based on the molecular interactions of tetracycline and quercetin with hydroxyapatite via In Silico- and In vitro approachesAnastasiia M. Isakova0Maxim A. Kutyrev1Aleksandra S. Kudasheva2Elizaveta V. Rogacheva3Lyudmila A. Kraeva4Sergey Shityakov5Mikhail V. Zhukov6Sviatlana A. Ulasevich7Ekaterina V. Skorb8Infochemistry Scientific Center, ITMO University, Lomonosova str. 9, 191002, Saint Petersburg, RussiaInfochemistry Scientific Center, ITMO University, Lomonosova str. 9, 191002, Saint Petersburg, RussiaInfochemistry Scientific Center, ITMO University, Lomonosova str. 9, 191002, Saint Petersburg, RussiaPasteur Institute of Epidemiology and Microbiology, 14 Mira Street, 197101, Saint Petersburg, RussiaPasteur Institute of Epidemiology and Microbiology, 14 Mira Street, 197101, Saint Petersburg, RussiaInfochemistry Scientific Center, ITMO University, Lomonosova str. 9, 191002, Saint Petersburg, RussiaInfochemistry Scientific Center, ITMO University, Lomonosova str. 9, 191002, Saint Petersburg, RussiaInfochemistry Scientific Center, ITMO University, Lomonosova str. 9, 191002, Saint Petersburg, Russia; Corresponding author.Infochemistry Scientific Center, ITMO University, Lomonosova str. 9, 191002, Saint Petersburg, Russia; Corresponding author.Synthetic hydroxyapatite (HA) materials with antibacterial and biocompatible properties have potential for biomedical applications. The application of various computational methods in silica is highly relevant for the optimal development of modern materials. In this work, we used molecular docking to determine the binding constants of tetracycline (TET) and quercetin (QUE) with hydroxyapatite and compared them to experimental data of the adsorption of tetracycline (TET) and quercetin (QUE) on the HA surface. The experimental adsorption study was performed via the UV–VIS method. The fabricated biocidal powders were characterized via X-ray powder diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, and scanning electron microscopy (SEM). The electrical charge of the HA particle surface was determined via zeta potential measurements. The molecular docking method was used to predict the binding affinities of TET and QUE for HA. We also performed molecular docking studies to predict the binding affinity of TET and QUE for HA. These affinities correlate with the experimental binding constants, suggesting that molecular docking is a good tool for material property prediction. In addition, the antimicrobial activity of the HA/TET and HA/QUE powders was determined against 2 g-positive bacterial strains: S. aureus and E. faecalis. The obtained HA powders were evaluated for biocompatibility in vitro with the myoblast cell line C2C12.http://www.sciencedirect.com/science/article/pii/S2405844024170958HydroxyapatiteDrug adsorptionBinding constantMolecular dockingAntimicrobial activity |
| spellingShingle | Anastasiia M. Isakova Maxim A. Kutyrev Aleksandra S. Kudasheva Elizaveta V. Rogacheva Lyudmila A. Kraeva Sergey Shityakov Mikhail V. Zhukov Sviatlana A. Ulasevich Ekaterina V. Skorb Fabrication of biocidal materials based on the molecular interactions of tetracycline and quercetin with hydroxyapatite via In Silico- and In vitro approaches Heliyon Hydroxyapatite Drug adsorption Binding constant Molecular docking Antimicrobial activity |
| title | Fabrication of biocidal materials based on the molecular interactions of tetracycline and quercetin with hydroxyapatite via In Silico- and In vitro approaches |
| title_full | Fabrication of biocidal materials based on the molecular interactions of tetracycline and quercetin with hydroxyapatite via In Silico- and In vitro approaches |
| title_fullStr | Fabrication of biocidal materials based on the molecular interactions of tetracycline and quercetin with hydroxyapatite via In Silico- and In vitro approaches |
| title_full_unstemmed | Fabrication of biocidal materials based on the molecular interactions of tetracycline and quercetin with hydroxyapatite via In Silico- and In vitro approaches |
| title_short | Fabrication of biocidal materials based on the molecular interactions of tetracycline and quercetin with hydroxyapatite via In Silico- and In vitro approaches |
| title_sort | fabrication of biocidal materials based on the molecular interactions of tetracycline and quercetin with hydroxyapatite via in silico and in vitro approaches |
| topic | Hydroxyapatite Drug adsorption Binding constant Molecular docking Antimicrobial activity |
| url | http://www.sciencedirect.com/science/article/pii/S2405844024170958 |
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