Marquetti Izabele, Desai Salil
Department of Industrial & Systems Engineering, North Carolina A&T State University Greensboro NC 27411 USA
Wake Forest Institute for Regenerative Medicine, Wake Forest School of Medicine Winston-Salem NC 27157 USA.
RSC Adv. 2019 Jan 8;9(2):906-916. doi: 10.1039/c8ra09165j. eCollection 2019 Jan 2.
Bone Morphogenetic Protein-2 (BMP-2) is a growth factor associated with different developmental functions in regenerative medicine and tissue engineering. Because of its favorable properties for the development of bone and cartilage tissue, BMP-2 promotes the biocompatibility of medical implants. In this research, molecular dynamics simulations were implemented to simulate the interaction of BMP-2 with a flat hydrophilic silicon dioxide substrate, an important biomaterial for medical applications. We considered the influence of four orthogonal protein orientations on the adsorption behavior. Results showed that arginine and lysine were the main residues to interact with the silicon dioxide substrate, directly adsorbing onto the surface and overcoming water layers. However, between these charged residues, we observed a preference for arginine to adsorb. Orientations with the α-helix loop closer to the surface at the beginning of the simulations had greater loss of secondary structure as compared to the other configurations. Among all the orientations, the end-on B configuration had favorable adsorption characteristics with a binding energy of 14 000 kJ mol and retention of 21.7% β-sheets as confirmed by the Ramachandran plots. This research provides new insights into the nanoscale interaction of BMP-2 and silicon dioxide substrate with applications in orthopedic implants and regenerative medicine.
骨形态发生蛋白-2（BMP-2）是一种与再生医学和组织工程中不同发育功能相关的生长因子。由于其对骨和软骨组织发育具有良好特性，BMP-2可促进医用植入物的生物相容性。在本研究中，进行了分子动力学模拟，以模拟BMP-2与扁平亲水性二氧化硅底物（一种重要的医用生物材料）之间的相互作用。我们考虑了四种正交蛋白质取向对吸附行为的影响。结果表明，精氨酸和赖氨酸是与二氧化硅底物相互作用的主要残基，它们直接吸附在表面并克服水层。然而，在这些带电荷的残基之间，我们观察到精氨酸更倾向于吸附。与其他构型相比，在模拟开始时α-螺旋环更靠近表面的取向具有更大的二级结构损失。在所有取向中，端对端B构型具有良好的吸附特性，结合能为14000 kJ/mol，拉氏图证实其β-折叠保留率为21.7%。本研究为BMP-2与二氧化硅底物的纳米级相互作用提供了新见解，可应用于骨科植入物和再生医学。
