Study of the Interaction of Carbon Nanotube With 3CLN Protein for Drug Delivery Systems

Abstract

The study of the interaction between carbon nanotubes (CNTs) and proteins is of great newlineinterest in the development of drug delivery systems. In this research, we investigate newlinethe behaviour of CNTs interacting with 3CLN proteins under varying temperature newlineconditions (310K, 500K, 550K, and 600K) using RMSD analysis at pH 6.5, pH 7, and newlinepH 10. Additionally, we explore the influence of different ionic concentrations on the newlineCNT-protein interaction by analyzing the titration curve. To achieve this, we employ newlinecomputational tools such as VMD, NAMD, and the H++ server. newlineCarbon nanotubes (CNTs) is a rolled-up Graphene sheet. Firstly, the Multi-walled newlinecarbon nanotube (MWCNT) was recognized by Sumio Iijima in 1991, and the Single- newlinewalled carbon nanotube (SWCNT) in 1993 two years later. CNT became very popular newlinein the last few decades because of their unique atomic configuration, mechanical, newlineoptical, and electrical properties. newlineA CNT is created using Visual Molecular Dynamic (VMD) software. Then PDB file newlinefor the 3CLN protein is obtained from the protein data bank. PSF file is created by using newlineVMD and Molecular Dynamics simulation given using NAMD at different temperature newlineranges from 300-550 K. Environmental conditions such as pH, temperature, and ionic newlineconcentration are varied in the MD simulation using H++ software. Molecular newlineDynamics (MD) simulations of 100 ns each are performed using NAMD software. After newlinethat the MD data is analyzed with the help of movies and RMSD curves. Energy and newlinetemperature plots are also studied to monitor the interaction of the protein and CNT newlineduring the MD simulation. newlinexiv newlineMolecular dynamics simulations of 100 ns are performed with the help of software such newlineas NAMD and VMD to study the interaction of 3CLN protein with carbon nanotube at newlinedifferent temperatures 310 K, 500 K, 550K, 600K, and at 650K. A remarkable newlinedependence of the temperature is observed on the overall dynamics of the protein and newlinecarbon nanotube as reported in the earlier study.