TY - JOUR
T1 - Predicting the molecular mechanism of glucosamine in accelerating bone defect repair by stimulating osteogenic proteins
AU - Gani, Maria Apriliani
AU - Nurhan, Ahmad Dzulfikri
AU - Budiatin, Aniek Setiya
AU - Siswodihardjo, Siswandono
AU - Khotib, Junaidi
N1 - Publisher Copyright:
© 2021 2021 Walter de Gruyter GmbH, Berlin/Boston.
PY - 2021/7/1
Y1 - 2021/7/1
N2 - Bone defect is serious condition that is usually caused by traffic accident. Chitosan is a polymer developed as a scaffold to treat bone defect. However, the mechanism by which chitosan can accelerate bone growth in defect area is still unclear. This study aims to identify proteins which are crucial to the osteogenic properties of chitosan monomer using an in silico study. Molecular docking was carried out on chitosan monomer, which are d-glucosamine and glucosamine 6-phosphate units against bone morphogenetic protein 2 (BMP-2), fibronectin, fibroblast growth factor (Fgf), and phosphate transporter (PiT) using AutoDock Vina. Ligand preparation was carried out using Chem3D version 15.0.0.106, while protein preparation was performed using AutoDockTools version 1.5.6. The results showed that glucosamine 6-phosphate had the best binding affinity with fibronectin and PiT, which was -5.7 kcal mol-1 on both proteins, while d-glucosamine had the best binding affinity with PiT (-5.2 kcal mol-1). This study suggests that the osteogenic properties of chitosan may be due to the presence of bonds between glucosamine units and fibronectin and/or PiT. However, in vitro studies need to be done to prove this.
AB - Bone defect is serious condition that is usually caused by traffic accident. Chitosan is a polymer developed as a scaffold to treat bone defect. However, the mechanism by which chitosan can accelerate bone growth in defect area is still unclear. This study aims to identify proteins which are crucial to the osteogenic properties of chitosan monomer using an in silico study. Molecular docking was carried out on chitosan monomer, which are d-glucosamine and glucosamine 6-phosphate units against bone morphogenetic protein 2 (BMP-2), fibronectin, fibroblast growth factor (Fgf), and phosphate transporter (PiT) using AutoDock Vina. Ligand preparation was carried out using Chem3D version 15.0.0.106, while protein preparation was performed using AutoDockTools version 1.5.6. The results showed that glucosamine 6-phosphate had the best binding affinity with fibronectin and PiT, which was -5.7 kcal mol-1 on both proteins, while d-glucosamine had the best binding affinity with PiT (-5.2 kcal mol-1). This study suggests that the osteogenic properties of chitosan may be due to the presence of bonds between glucosamine units and fibronectin and/or PiT. However, in vitro studies need to be done to prove this.
KW - bone defect
KW - chitosan
KW - glucosamine
KW - molecular docking
KW - osteogenic
KW - traffic accident
UR - http://www.scopus.com/inward/record.url?scp=85109250494&partnerID=8YFLogxK
U2 - 10.1515/jbcpp-2020-0403
DO - 10.1515/jbcpp-2020-0403
M3 - Article
C2 - 34214297
AN - SCOPUS:85109250494
SN - 0792-6855
VL - 32
SP - 373
EP - 377
JO - Journal of Basic and Clinical Physiology and Pharmacology
JF - Journal of Basic and Clinical Physiology and Pharmacology
IS - 4
ER -