title: Computerized modeling of adenosine triphosphate, adenosine triarsenate and adenosine trivanadate.
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.
authors.affiliation: School of Medicine of the Federal, University of Mato Grosso do Sul/UFMS, Caixa Postal 549, 79070-900 Campo Grande/MS, Brazil. aragao60@hotmail.com
authors.forename: Valter A
authors.initials: VA
authors.lastname: Nascimento
authors.forename: Petr
authors.initials: P
authors.lastname: Melnikov
authors.forename: Lourdes Z Z
authors.initials: LZ
authors.lastname: Consolo
mesh_terms: D000241:Adenosine / Q000031:analogs & derivatives* / Q000737:chemistry*; D000255:Adenosine Triphosphate / Q000737:chemistry*; D001149:Arsenates / Q000737:chemistry*; D003198:Computer Simulation; D006868:Hydrolysis; D008956:Models, Chemical; D008958:Models, Molecular; D014638:Vanadates / Q000737:chemistry*
chemical_list: D001149:Arsenates; D014638:Vanadates; D000255:Adenosine Triphosphate; D000241:Adenosine