Computerized Modeling of Adenosine Triphosphate, Adenosine Triarsenate and Adenosine Trivanadate

Molecules

Valter A. Nascimento¹  Petr Melnikov² 

[1] School of Medicine of the Federal, University of Mato Grosso do Sul/UFMS, Caixa Postal 549, 79070-900 Campo Grande/MS, Brazil;

关键词: ATP;    arsenic;    arsenate;    arsenic metabolism;    adenosine triarsenate;    adenosine trivanadate;    computerized molecular models;   

DOI  :  10.3390/molecules17089489

来源: mdpi

【 摘 要 】

Computerized molecular models of adenosine triphosphate, adenosine tri-arsenate and adenosine trivanadate have been generated using the molecular mechanics technique. The analysis of structural parameters indicated that, at least theoretically, adenosine triarsenate is a realistic candidate for replacement of adenosine triphosphate in biochemical pathways. On the contrary, the structural arrangement of the inorganic segment of adenosine trivanadate does not seem to be capable of withstanding a swift hydrolytical splitting in aqueous milieu. It was shown that the universal force field as implemented in Gaussian software packages is an appropriate tool for the optimization of less-common bioactive compositions.

【 授权许可】

CC BY   
© 2012 by the authors; licensee MDPI, Basel, Switzerland.