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Sorption Studies of Tetracycline Antibiotics on Hydroxyapatite (001) Surface-A First-Principles Insight
Jiaming Song1, Naiyu Cui1, Xuran Mao1
1The Conversationalist Club, School of Stomatology, Shandong First Medical University, Shandong Academy of Medical Sciences, Tai'an 271016, China.
Abstract:
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.
Insights
Tetracyclines show promise as bone-targeting ligands for drug delivery. Oxytetracycline exhibits the strongest affinity for hydroxyapatite, enhancing treatment safety for bone diseases.
Area of Science:
- Biomaterials Science
- Computational Chemistry
- Pharmacology
Background:
- Systemic drug delivery for bone diseases has limitations, including side effects on healthy cells.
- Targeting ligands with high bone affinity are crucial for developing safer drug carriers.
- Tetracyclines (TCs) demonstrate adsorption properties on hydroxyapatite (HAp), suggesting their potential as bone-targeting agents.
Purpose of the Study:
- To investigate the interaction mechanism between Tetracyclines (TCs) and hydroxyapatite (HAp) using computational methods.
- To evaluate the bone-targeting potential of different TCs, specifically oxytetracycline (OTC) and chlortetracycline, as ligands for drug carriers.
- To provide a theoretical foundation for selecting optimal TCs to improve the safety and efficacy of bone disease treatments.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to analyze TC-HAp interactions.
- Electrostatic potential (ESP) and molecular orbital calculations predicted binding sites.
- Adsorption energy, independent gradient model analysis, and charge density difference analysis quantified binding affinities and interactions.
Main Results:
- Oxytetracycline (OTC) displayed the highest adsorption affinity to HAp among the tested TCs.
- Hydroxyl group introduction in OTC altered its adsorption configuration, leading to a broken-line shape with exposed binding sites.
- DFT analysis confirmed coordination bonds between TCs and the HAp surface.
Conclusions:
- TCs can serve as effective bone-targeting ligands for drug delivery systems.
- OTC demonstrates superior bone-targeting capabilities due to its unique adsorption characteristics on HAp.
- This research offers a theoretical basis for designing safer and more targeted therapies for bone diseases by optimizing ligand selection.
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