computerized modeling of adenosine triphosphate, adenosine triarsenate and adenosine trivanadate计算机建模的三磷酸腺苷、腺苷triarsenate和腺苷trivanadate.pdfVIP

Molecules 2012, 17, 9489-9495; doi:10.3390/molecule OPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Computerized Modeling of Adenosine Triphosphate, Adenosine Triarsenate and Adenosine Trivanadate Valter A. Nascimento *, Petr Melnikov and Lourdes Z. Z. Consolo School of Medicine of the Federal, University of Mato Grosso do Sul/UFMS, Caixa Postal 549, 79070-900 Campo Grande/MS, Brazil; E-Mails: petrmelnikov@ (P.M.); lzzanoni@.br (L.Z.Z.C.) * Author to whom correspondence should be addressed; E-Mail: aragao60@; Tel.: +55-67-3345-7805; Fax: +55-67-3345-7395. Received: 26 May 2012; in revised form: 17 July 2012 / Accepted: 18 July 2012 / Published: 8 August 2012 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: AT