DFT/NBO study of Nanotube and Calixarene with anti-cancer drug

Karim Zare,Elham Pournamdari,Nasim Shadmani

doi:10.1186/2193-8865-3-75

Abstract

AbstractNowadays use of calixarenes and nanotubes are widely spread in the pharmaceutical industry. In this work, interaction of between calix[4]arene and nanotube (6, 6) with Fluorouracil drug are investigated. The DFT calculations have been performed using the Gauss view and Gaussian98 in B3LYP method and 6-31G (d) standard basis set at 298.15K. There are calculated length bond (Å), bond angel (deg), dihedral angel (deg), energy hyperconjucation, and total energy (KJ mol-1), moment dipole (Debye), occupancy between nanotube (6, 6) and calix[4]arene with anticancer drug in B3LYP/6-31G (d) method. These cases and medicines show that complex1 is more stable than complex1. The parameter ofE2, gap energy and∆E°in composite of nanotube- Fluorouracil are higher than calix[4]arene-Fluororacil; therefore, complex1is more stable.

Highlights

Nanotechnology is the synthesis of particles with at least one dimension in the range of 1–100 nm, resulting in high surface to volume ratios
The fresh extract of S. spinosa was yellow in color, but after addition of AgNO3 solution and stirring at room temperature, gradually the solution color changed into red (Fig. 1)
Various metabolites from plant extract introduced to solution make the plasmon band broad because they may be read in this spectrophotometric range, too

Summary

Introduction

Nanotechnology is the synthesis of particles with at least one dimension in the range of 1–100 nm, resulting in high surface to volume ratios. Silver nanoparticles have attracted much attention due to their unique characteristics for utilizing in various applications including pharmaceutics, agriculture, water detoxification, air filtration, textile industries and as a catalyst in oxidization reactions [7,8,9]. Their predominant property is their high antibacterial activity against a broad range of bacteria without any toxicity to animal cells [10,11,12]. Scientists overcome this issue using biologically synthesized NPs coated with biomolecules that are more biocompatible [31, 32]

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Conclusion