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

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
* Author to whom correspondence should be addressed.
Received: 26 May 2012; in revised form: 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.
Keywords: ATP; arsenic; arsenate; arsenic metabolism; adenosine triarsenate; adenosine trivanadate; computerized molecular models

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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.

AMA Style

Nascimento VA, Melnikov P, Consolo LZZ. Computerized Modeling of Adenosine Triphosphate, Adenosine Triarsenate and Adenosine Trivanadate. Molecules. 2012; 17(8):9489-9495.

Chicago/Turabian Style

Nascimento, Valter A.; Melnikov, Petr; Consolo, Lourdes Z. Z. 2012. "Computerized Modeling of Adenosine Triphosphate, Adenosine Triarsenate and Adenosine Trivanadate." Molecules 17, no. 8: 9489-9495.

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