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http://hdl.handle.net/1843/76849| Type: | Artigo de Periódico |
| Title: | Theoretical investigation on the molecular inclusion process of urease inhibitors into p-sulfonic acid calix[4,6]arenes |
| Authors: | Sayron Reis Natália Aparecido Liberto Sergio Antônio Fernandes Ângelo de Fátima Wagner Batista de Almeida Luciana Guimarães Clébio Soares Nascimento Júnior |
| Abstract: | The present paper reports results from a theoretical analysis of the host/guest inclusion process involving two Biginelli adducts urease inhibitors into the p-sulfonic acid calix[4,6]arenes. Structure and stabilization energies, were calculated, in aqueous phase, and in 1:1 and 2:1 M ratios, by DFT/B97D calculations. As main result we found the BGA-1@p-SAC[6] complex as the most stable specie in 2:1 stoichiometry. For this complex, the BGA-1 molecule remains trapped inside the p-SAC[6] tubular dimer with the guest totally encapsulated. Besides, the formation of hydrogen bonds between two p-SAC[6] hosts play a major role on the inclusion complex stabilization. |
| Subject: | Química Calixarenos Urease - Inibidores Funcionais de densidade |
| language: | eng |
| metadata.dc.publisher.country: | Brasil |
| Publisher: | Universidade Federal de Minas Gerais |
| Publisher Initials: | UFMG |
| metadata.dc.publisher.department: | ICX - DEPARTAMENTO DE QUÍMICA |
| Rights: | Acesso Restrito |
| metadata.dc.identifier.doi: | https://doi.org/10.1016/j.cplett.2017.12.023 |
| URI: | http://hdl.handle.net/1843/76849 |
| Issue Date: | 2018 |
| metadata.dc.url.externa: | https://www.sciencedirect.com/science/article/pii/S0009261417311028 |
| metadata.dc.relation.ispartof: | Chemical Physics Letters |
| Appears in Collections: | Artigo de Periódico |
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