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Molecules 2012, 17(8), 9489-9495; doi:10.3390/molecules17089489

Computerized Modeling of Adenosine Triphosphate, Adenosine Triarsenate and Adenosine Trivanadate

School of Medicine of the Federal, University of Mato Grosso do Sul/UFMS, Caixa Postal 549, 79070-900 Campo Grande/MS, Brazil
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Received: 26 May 2012 / Revised: 17 July 2012 / Accepted: 18 July 2012 / Published: 8 August 2012
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Abstract

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. View Full-Text
Keywords: ATP; arsenic; arsenate; arsenic metabolism; adenosine triarsenate; adenosine trivanadate; computerized molecular models ATP; arsenic; arsenate; arsenic metabolism; adenosine triarsenate; adenosine trivanadate; computerized molecular models
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Nascimento, V.A.; Melnikov, P.; Consolo, L.Z.Z. Computerized Modeling of Adenosine Triphosphate, Adenosine Triarsenate and Adenosine Trivanadate. Molecules 2012, 17, 9489-9495.

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