Sorption Studies of Tetracycline Antibiotics on Hydroxyapatite (001) Surface—A First-Principles Insight
Owing to the limitations of traditional systemic drug delivery in the treatment of bone diseases with side effects on normal cells, the selection of materials with high affinities for bones, as targeting ligands to modify drug carriers, has become an important research topic. Tetracyclines (TCs) hav...
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MDPI AG
2022-01-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/15/3/797 |
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| author | Jiaming Song Naiyu Cui Xuran Mao Qixuan Huang Eui-Seok Lee Hengbo Jiang |
| author_facet | Jiaming Song Naiyu Cui Xuran Mao Qixuan Huang Eui-Seok Lee Hengbo Jiang |
| author_sort | Jiaming Song |
| collection | DOAJ |
| description | Owing to the limitations of traditional systemic drug delivery in the treatment of bone diseases with side effects on normal cells, the selection of materials with high affinities for bones, as targeting ligands to modify drug carriers, has become an important research topic. Tetracyclines (TCs) have an adsorption effect on hydroxyapatite (HAp). Thus, they can be used as bone-targeting ligands and combined with drug carriers. In this study, density functional theory is used to analyze the interaction mechanism of TC, oxytetracycline (OTC), chlortetracycline, and HAp. We calculate the electrostatic potential (ESP) and molecular orbitals to predict the possible binding sites of TCs on the HAp surface. The adsorption energy is used to compare the affinities of the three TCs to HAp. An independent gradient model analysis is performed to study the weak interaction between TCs and HAp. The coordination bond between TCs and the HAp surface is evaluated by conducting a charge density difference analysis. The results show that OTC has the highest affinity to HAp because the introduction of hydroxyl groups change the adsorption configuration of OTC. Thus, OTC adsorbed on HAp in a broken-line shape exposes more binding sites. This study provides a theoretical basis for TCs as bone-targeting ligands in treating bone diseases and in improving the safety of treatment by selecting different bone-targeting ligands. |
| first_indexed | 2024-03-09T23:38:28Z |
| format | Article |
| id | doaj.art-e2b725a306ca4fccb6d0d61b9d13c4ce |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T23:38:28Z |
| publishDate | 2022-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-e2b725a306ca4fccb6d0d61b9d13c4ce2023-11-23T16:57:19ZengMDPI AGMaterials1996-19442022-01-0115379710.3390/ma15030797Sorption Studies of Tetracycline Antibiotics on Hydroxyapatite (001) Surface—A First-Principles InsightJiaming Song0Naiyu Cui1Xuran Mao2Qixuan Huang3Eui-Seok Lee4Hengbo Jiang5The Conversationalist Club, School of Stomatology, Shandong First Medical University, Shandong Academy of Medical Sciences, Tai’an 271016, ChinaThe Conversationalist Club, School of Stomatology, Shandong First Medical University, Shandong Academy of Medical Sciences, Tai’an 271016, ChinaThe Conversationalist Club, School of Stomatology, Shandong First Medical University, Shandong Academy of Medical Sciences, Tai’an 271016, ChinaThe Conversationalist Club, School of Stomatology, Shandong First Medical University, Shandong Academy of Medical Sciences, Tai’an 271016, ChinaDepartment of Oral and Maxillofacial Surgery, Graduate School of Clinical Dentistry, Korea University, Seoul 08308, KoreaThe Conversationalist Club, School of Stomatology, Shandong First Medical University, Shandong Academy of Medical Sciences, Tai’an 271016, ChinaOwing to the limitations of traditional systemic drug delivery in the treatment of bone diseases with side effects on normal cells, the selection of materials with high affinities for bones, as targeting ligands to modify drug carriers, has become an important research topic. Tetracyclines (TCs) have an adsorption effect on hydroxyapatite (HAp). Thus, they can be used as bone-targeting ligands and combined with drug carriers. In this study, density functional theory is used to analyze the interaction mechanism of TC, oxytetracycline (OTC), chlortetracycline, and HAp. We calculate the electrostatic potential (ESP) and molecular orbitals to predict the possible binding sites of TCs on the HAp surface. The adsorption energy is used to compare the affinities of the three TCs to HAp. An independent gradient model analysis is performed to study the weak interaction between TCs and HAp. The coordination bond between TCs and the HAp surface is evaluated by conducting a charge density difference analysis. The results show that OTC has the highest affinity to HAp because the introduction of hydroxyl groups change the adsorption configuration of OTC. Thus, OTC adsorbed on HAp in a broken-line shape exposes more binding sites. This study provides a theoretical basis for TCs as bone-targeting ligands in treating bone diseases and in improving the safety of treatment by selecting different bone-targeting ligands.https://www.mdpi.com/1996-1944/15/3/797bone targetingtetracyclinehydroxyapatitedrug deliverydensity functional theory |
| spellingShingle | Jiaming Song Naiyu Cui Xuran Mao Qixuan Huang Eui-Seok Lee Hengbo Jiang Sorption Studies of Tetracycline Antibiotics on Hydroxyapatite (001) Surface—A First-Principles Insight Materials bone targeting tetracycline hydroxyapatite drug delivery density functional theory |
| title | Sorption Studies of Tetracycline Antibiotics on Hydroxyapatite (001) Surface—A First-Principles Insight |
| title_full | Sorption Studies of Tetracycline Antibiotics on Hydroxyapatite (001) Surface—A First-Principles Insight |
| title_fullStr | Sorption Studies of Tetracycline Antibiotics on Hydroxyapatite (001) Surface—A First-Principles Insight |
| title_full_unstemmed | Sorption Studies of Tetracycline Antibiotics on Hydroxyapatite (001) Surface—A First-Principles Insight |
| title_short | Sorption Studies of Tetracycline Antibiotics on Hydroxyapatite (001) Surface—A First-Principles Insight |
| title_sort | sorption studies of tetracycline antibiotics on hydroxyapatite 001 surface a first principles insight |
| topic | bone targeting tetracycline hydroxyapatite drug delivery density functional theory |
| url | https://www.mdpi.com/1996-1944/15/3/797 |
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