2016 Volume 3 Issue 4

DFT Study on the Adsorption of Drug 2-methoxyestradiol onto γ-Fe2O3 nanoparticles


Mohammad Arab, Ali Morsali, Mohammad M. Heravi, S. Ali Beyramabadi
Abstract

In this work, using quantum mechanics, the interaction of drug 2-methoxyestradiol with γ-Fe2O3 nanoparticles have been studied. Fe2O3 nanoparticles were modeled using Fe6(OH)18(H2O)6 ring clusters. 2-methoxyestradiol molecule can coordinate to the γ-Fe2O3 nanoparticles via its own OH groups. All of the calculations have been performed using a hybrid density functional method (B3LYP) in solution phase. Two possible modes of noncovalent interaction of 2-methoxyestradiol onto γ-Fe2O3nanoparticles were investigated. Quantum molecular descriptors in the drugnanoparticle systems were studied. It was found that binding of 2-methoxyestradiol with γ-Fe2O3nanoparticles is thermodynamically favorable. Therefore, γ-Fe2O3nanoparticlescanact as a suitable system for drug 2- methoxyestradiol delivery within biological systems.

 

Key words:2-methoxyestradiol, γ-Fe2O3nanoparticles, DFT, Drug delivery, Quantum molecular descriptors

 

 


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Entomology and Applied Science Letters is an international peer reviewed publication which publishes scientific research & review articles related to insects that contain information of interest to a wider audience, e.g. papers bearing on the theoretical, genetic, agricultural, medical and biodiversity issues. Emphasis is also placed on the selection of comprehensive, revisionary or integrated systematics studies of broader biological or zoogeographical relevance. Papers on non-insect groups are no longer accepted. In addition to full-length research articles and reviews, the journal publishes interpretive articles in a Forum section, Short Communications, and Letters to the Editor. The journal publishes reports on all phases of medical entomology and medical acarology, including the systematics and biology of insects, acarines, and other arthropods of public health and veterinary significance.
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