title: Linear free energy relationship for 4-substituted (o-phenylenediamine)platinum(II) dichloride derivatives using quantum mechanical descriptors.
abstract: In the present work quantum mechanical methods were used to calculate the rate constants for the first step of the aquation of a set of 4-substituted (o-phenylenediamine)platinum(II) dichloride derivatives containing electron-donating and withdrawing substituents at the 4-position of the aromatic ring. A linear free energy relationship was obtained for log(k(X)/k(H)), k being the rate constant for the first step of hydrolysis, and the electronic Hammett constants sigma(m) and sigma(p). The results showed that electron-donating groups promote the hydrolysis reaction. The quantitative models described here may be useful for the rational design of new, less mutagenic drugs based on platinum complexes.
authors.affiliation: Núcleo de Estudos em Química Computacional, Departamento de Química, ICE, Universidade Federal de Juiz de Fora, Campus Universitário Martelos, 36036-330 Juiz de Fora, MG, Brazil.
authors.forename: Luiz Antônio S
authors.initials: LA
authors.lastname: Costa
authors.forename: Willian R
authors.initials: WR
authors.lastname: Rocha
authors.forename: Wagner B
authors.initials: WB
authors.lastname: De Almeida
authors.forename: Hélio F
authors.initials: HF
authors.lastname: Dos Santos
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology; D002945:Cisplatin / Q000031:analogs & derivatives / Q000737:chemistry / Q000494:pharmacology; D015394:Molecular Structure; D009153:Mutagens / Q000737:chemistry / Q000494:pharmacology; D009944:Organoplatinum Compounds / Q000737:chemistry* / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D000970:Antineoplastic Agents; D009153:Mutagens; D009944:Organoplatinum Compounds; D002945:Cisplatin