Molecular Modeling Analysis of Chitosan-Dopamine Blend with Iron Oxide Nanoparticles for Tissue Engineering Applications
Nayera M. El‐Sayed, M. A. El‐Bakary, Medhat Ibrahim, Mohamed Elgamal, S Ghosh, J Cabral, L Hanton, S Moratti, K Park, K Seong, S Yang, S Seo, M El-Bakary, K El-Farahaty, N El-Sayed, K El-Farahaty, M El-Bakary, N El-Sayed, B Ates, S Koytepe, S Balcioglu, M Karaaslan, U Kelestemur, S Gulgen, O Ozhan, V Bhagat, M Becker, M Lu, J Bai, D Shao, J Qiu, M Li, X Zheng, Y Xiao, Z Wang, Z Chang, L Chen, W Dong, C Tang, X Du, L Wu, H Yan, L Qu, L Wang, X Wang, S Ren, D Kong, L Wang, J Ryu, Y Lee, W Kong, T Kim, T Park, H Lee, Q Li, D Barrett, P Messersmith, N Holten-Andersen, I Pramudya, C Rico, C Lee, H Chung, D Lu, Y Zhang, T Li, Y Li, H Wang, Z Shen, Q Wei, Z Lei, E Lih, J Lee, K Park, K Park, M Matsuda, M Inoue, T Taguchi, S Frost, D Mawad, M Higgins, H Ruprai, R Kuchel, R Tilley, S Myers, J Hook, A Lauto, M Ibrahim, N Saleh, W Elshemey, A Elsayed, E Assirey, S Sirry, H Burkani, M Ibrahim, R Saji, J Prasana, S Muthu, J George, T Kuruvilla, B Raajaraman
Abstract
This study aims to mimic mussel adhesive protein (MAPs) by mussel-inspired metal-coordination chemistry at the polymer−particle interface using iron oxide nanoparticles (Fe3O4 NPs) and catechol−polymer as the building blocks. Catechol group of dopamine conjugates with chitosan backbone and provides additional adhesion strength with tissue surfaces. Molecular modeling, including two different methods, Quantitative structure-activity relationship (QSAR) and molecular electrostatic potential (MESP), was used to study the suggested tissue adhesive's physical and structural properties. Four positions of Fe3O4 NPs to connect with chitosan-dopamine blend were proposed. The third site was preferred by following the bandgap energy (ΔE) results and the total dipole moment (TDM).