Isakova Anastasiia M, Kutyrev Maxim A, Kudasheva Aleksandra S, Rogacheva Elizaveta V, Kraeva Lyudmila A, Shityakov Sergey, Zhukov Mikhail V, Ulasevich Sviatlana A, Skorb Ekaterina V
Infochemistry Scientific Center, ITMO University, Lomonosova str. 9, 191002, Saint Petersburg, Russia.
Pasteur Institute of Epidemiology and Microbiology, 14 Mira Street, 197101, Saint Petersburg, Russia.
Heliyon. 2024 Dec 9;11(1):e41064. doi: 10.1016/j.heliyon.2024.e41064. eCollection 2025 Jan 15.
Synthetic hydroxyapatite (HA) materials with antibacterial and biocompatible properties have potential for biomedical applications. The application of various computational methods 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: and . The obtained HA powders were evaluated for biocompatibility in vitro with the myoblast cell line C2C12.
具有抗菌和生物相容性的合成羟基磷灰石（HA）材料在生物医学应用方面具有潜力。各种计算方法的应用对于现代材料的优化开发至关重要。在这项工作中，我们使用分子对接来确定四环素（TET）和槲皮素（QUE）与羟基磷灰石的结合常数，并将其与四环素（TET）和槲皮素（QUE）在HA表面吸附的实验数据进行比较。通过紫外可见光谱法进行了实验吸附研究。通过X射线粉末衍射（XRD）、傅里叶变换红外（FTIR）光谱和扫描电子显微镜（SEM）对制备的杀菌粉末进行了表征。通过zeta电位测量确定了HA颗粒表面的电荷。分子对接方法用于预测TET和QUE对HA的结合亲和力。我们还进行了分子对接研究以预测TET和QUE对HA的结合亲和力。这些亲和力与实验结合常数相关，表明分子对接是预测材料性能的良好工具。此外，还测定了HA/TET和HA/QUE粉末对2种革兰氏阳性细菌菌株的抗菌活性。对获得的HA粉末与成肌细胞系C2C12进行了体外生物相容性评估。
