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Open AccessArticle

New Methods of Esterification of Nanodiamonds in Fighting Breast Cancer—A Density Functional Theory Approach

Laboratorio Virtual Nanocosmos, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih 31136, Mexico
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Molecules 2017, 22(10), 1740; https://doi.org/10.3390/molecules22101740
Received: 22 August 2017 / Revised: 10 October 2017 / Accepted: 11 October 2017 / Published: 19 October 2017
(This article belongs to the Section Computational and Theoretical Chemistry)
The use of nanodiamonds as anticancer drug delivery vehicles has received much attention in recent years. In this theoretical paper, we propose using different esterification methods for nanodiamonds. The monomers proposed are 2-hydroxypropanal, polyethylene glycol, and polyglicolic acid. Specifically, the hydrogen bonds, infrared (IR) spectra, molecular polar surface area, and reactivity parameters are analyzed. The monomers proposed for use in esterification follow Lipinski’s rule of five, meaning permeability is good, they have good permeation, and their bioactivity is high. The results show that the complex formed between tamoxifen and nanodiamond esterified with polyglicolic acid presents the greatest number of hydrogen bonds and a good amount of molecular polar surface area. Calculations concerning the esterified nanodiamond and reactivity parameters were performed using Density Functional Theory with the M06 functional and the basis set 6–31G (d); for the esterified nanodiamond–Tamoxifen complexes, the semi-empirical method PM6 was used. The solvent effect has been taken into account by using implicit modelling and the conductor-like polarizable continuum model. View Full-Text
Keywords: nanodiamonds; esterification; molecular polar surface area; hydrogen bond; Density Functional Theory nanodiamonds; esterification; molecular polar surface area; hydrogen bond; Density Functional Theory
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Landeros-Martinez, L.-L.; Glossman-Mitnik, D.; Orrantia-Borunda, E.; Flores-Holguín, N. New Methods of Esterification of Nanodiamonds in Fighting Breast Cancer—A Density Functional Theory Approach. Molecules 2017, 22, 1740.

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