Theoretical investigation on the molecular inclusion process of urease inhibitors into p-sulfonic acid calix[4,6]arenes
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Universidade Federal de Minas Gerais
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Artigo de periódico
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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.
Abstract
Assunto
Química, Calixarenos, Urease - Inibidores, Funcionais de densidade
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Calixarenes, Inclusion complexes, Biginelli adducts, Urease inhibitors, DFT calculations
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https://www.sciencedirect.com/science/article/pii/S0009261417311028