1. A Computational Study of the Complex Dichlorobis(pyrazinamido)platinum(II), [PtCl2(PZA)2], Applying a Mixed-Level Factorial Design
- Author
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Hélio F. Dos Santos, Nicolás A. Rey, Luiz Antônio S. Costa, Marcone Augusto Leal de Oliveira, Paola Araujo S. Oliveira, and Lucas M. Sartori
- Subjects
Mixed level ,chemistry ,Stereochemistry ,Molecule ,chemistry.chemical_element ,General Chemistry ,Factorial experiment ,Dihedral angle ,Platinum ,Functional theory ,Combinatorial chemistry - Abstract
Research in Medicinal Chemistry has involved numerous aspects focusing on the treatment of several kinds of diseases, such as cancer, especially by the combination of therapeutic potentials by using different molecules. With this aim, a computational study combining pyrazinamide (PZA), an indispensable tuberculostatic drug, and cisplatin, an important antitumoral agent, was conducted to combine the best features of both compounds. A search for the most stable structure of the platinum(II)-PZA complex at a 2:1 stoichiometry: diclorodi(pyrazinamido)platinum(II), or cis-[PtCl2(PZA)2], was performed, using functional theory (DFT) associated to a mixed-level factorial design of two factors type 5 × 3, totaling 15 experiments. After evaluating the response surface and following the performance of seven experiments to validate the area identified as optimal, the most stable structure is that in which the dihedral 2Cl/1Pt/5O/7C is at an 18.9° angle.
- Published
- 2013
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