Design and Simulation of Polycationic Nano-Linkers for Connecting Polyanions Together
Author(s):
Article Type:
Research/Original Article (دارای رتبه معتبر)
Abstract:
In this paper, novel polycationic nano-linkers were designed and simulated for connecting polyanions. These nano-linkers were analyzed using molecular dynamics (MD) simulations. Two types of branched linkers were designed and optimized, both based on a spermidine structure with a central palmitic acid core. The first linker contains eight spermidine branches, while the second linker consists of six spermidine branches. The stability of these two linkers was evaluated at three different temperatures over a 20-nanosecond MD simulation. The results demonstrated that both linkers maintained their structural integrity and exhibited high stability under these conditions. To investigate their ability to bind polyanions, DNA origami and heparin were selected as representative polyanionic structures. After forming complexes between the linkers and these polyanions, MD simulations were performed. The results indicated that the complexes also exhibited significant stability and strong intermolecular interactions. The calculated electrostatic and van der Waals interaction energies between DNA origami, the linker, and heparin confirmed the presence of strong molecular interactions. Overall, the findings of this study suggest that the designed polycationic nano-linkers have a high potential for connecting polyanions and can be utilized in various applications, including pharmaceutics, tissue engineering, gene therapy, targeted drug delivery, disease diagnostics, cellular surface engineering, and nanotechnology.
Keywords:
Language:
Persian
Published:
Journal of science and technology in mechanical engineering, Volume:3 Issue: 2, Winter and Spring 2025
Pages:
193 to 211
https://www.magiran.com/p2871843
سامانه نویسندگان
اطلاعات نویسنده(گان) توسط ایشان ثبت و تکمیل شدهاست. برای مشاهده مشخصات و فهرست همه مطالب، صفحه رزومه را ببینید.
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