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Keywords = thiolated abiraterone

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11 pages, 837 KiB  
Article
Computational Modeling of Gold Nanoparticle Interacting with Molecules of Pharmaceutical Interest in Water
by Massimo Fusaro, Andrzej Leś, Elżbieta U. Stolarczyk and Krzysztof Stolarczyk
Molecules 2023, 28(20), 7167; https://doi.org/10.3390/molecules28207167 - 19 Oct 2023
Cited by 4 | Viewed by 2227
Abstract
We derived a theory of biomolecule binding to the surface of Aun clusters and of the Au plane based on the hard soft acid base (HSAB) principle and the free electron metallic surface model. With the use of quantum mechanical calculations, the [...] Read more.
We derived a theory of biomolecule binding to the surface of Aun clusters and of the Au plane based on the hard soft acid base (HSAB) principle and the free electron metallic surface model. With the use of quantum mechanical calculations, the chemical potential (μ) and the chemical hardness (η) of the biomolecules are estimated. The effect of the gold is introduced via the empirical value of the gold chemical potential (−5.77 eV) as well as by using the expression (modified here) for the chemical hardness (η). The effect of an aqueous environment is introduced by means of the ligand molecular geometry influenced by the PCM field. This theory allows for a fast and low-cost estimation of binding biomolecules to the AuNPs surface. The predicted binding of thiolated genistein and abiraterone to the gold surface is about 20 kcal/mol. The model of the exchange reaction between these biomolecules and citrates on the Au surface corresponds well with the experimental observations for thiolated abiraterone. Moreover, using a model of the place exchange of linear mercaptohydrocarbons on 12-mercaptododecane acid methyl ester bound to the Au surface, the present results reflect the known relation between exchange energy and the size of the reagents. Full article
(This article belongs to the Section Computational and Theoretical Chemistry)
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15 pages, 2055 KiB  
Article
Design of Therapeutic Self-Assembled Monolayers of Thiolated Abiraterone
by Elżbieta U. Stolarczyk, Katarzyna Sidoryk, Marcin Cybulski, Marek Kubiszewski and Krzysztof Stolarczyk
Nanomaterials 2018, 8(12), 1018; https://doi.org/10.3390/nano8121018 - 7 Dec 2018
Cited by 8 | Viewed by 3225
Abstract
The aim of our work was to synthetize of a new analogue of abiraterone—thiolated abiraterone (HS-AB) and design a gold surface monolayer, bearing in mind recent advances in tuning monolayer structures and using them as efficient drug delivery systems. Therapeutic self-assembled monolayers (TSAMs) [...] Read more.
The aim of our work was to synthetize of a new analogue of abiraterone—thiolated abiraterone (HS-AB) and design a gold surface monolayer, bearing in mind recent advances in tuning monolayer structures and using them as efficient drug delivery systems. Therapeutic self-assembled monolayers (TSAMs) were prepared by chemically attaching HS-AB to gold surfaces. Their properties were studied by voltammetry and atomic force microscopy (AFM). A gold electrode with immobilized thioglycolic acid (HS-GA) was used for comparison. The surface concentration of HS-AB on the gold surface was 0.572 nmol/cm2, determined from the area of the voltammetric reduction peaks (desorption process). The area per one molecule estimated from the voltammetry experiments was 0.291 nmol/cm2. The capacity of thus prepared electrode was also tested. The calculated capacity for the HS-AB modified electrode is 2.90 μF/cm2. The obtained value indicates that the monolayer on the gold electrode is quite well ordered and well-packed. AFM images show the formation of gold nanoparticles as a result of immersing the HS-AB modified gold electrode in an aqueous solution containing 1 mM HAuCl4·3H2O. These structures arise as a result of the interaction between the HS-AB compound adsorbed on the electrode and the AuCl4 ions. The voltammetric experiments also confirm the formation of gold structures with specific catalytic properties in the process of oxygen reduction. Full article
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