Car-Parrinello Molecular Dynamics study of the glucosamine complexation with calcium ion

The calcium ion is essential to regulate many cellular processes, such as genetic transcription, angiogenesis, proliferation and cell death. All these features are related to tumorigenesis1. On the other hand, glucosamine has been used as dietary supplements to treat osteoarthritis2, and also it has been investigated as anticancer3,4. In this sense, the present work aimed to study the use of glucosamine as a calcium ion sequester, and, therefore, acting on tumorigenesis mechanism. The results obtained from Car-Parrinello Molecular Dynamics5 calculations show that the calcium ion forms a very stable tridentate complex with glucosamine, where the calcium ion binds to two oxygen atoms and the nitrogen atom from the glucosamine. The complexation also modifies the glucosamine geometric and electronic properties. This complexation can act on the signaling pathways that are involved in tumorigenesis and tumor progression.